2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride

C51H56ClF2N5O16 — CID 158332712

IUPAC2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1.CC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)O)ccc2o1.Cl.NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1
InChIInChI=1S/C20H23FN2O6.C16H17NO6.C15H15FN2O4.ClH/c1-20(2,3)29-19(27)22-8-12-7-15(24)13-6-11(4-5-17(13)28-12)18(26)23-9-14(21)16(25)10-23;1-16(2,3)23-15(21)17-8-10-7-12(18)11-6-9(14(19)20)4-5-13(11)22-10;16-11-6-18(7-13(11)20)15(21)8-1-2-14-10(3-8)12(19)4-9(5-17)22-14;/h4-7,14,16,25H,8-10H2,1-3H3,(H,22,27);4-7H,8H2,1-3H3,(H,17,21)(H,19,20);1-4,11,13,20H,5-7,17H2;1H/t14-,16-;;11-,13-;/m0.0./s1
InChIKeyKHNIGSDIEBLRTN-OFKILJESSA-N
MW1068.48 g/mol
LogP5.32
Rot. Bonds8

About 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride

2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride (PubChem CID 158332712) has the molecular formula C51H56ClF2N5O16 and a molecular weight of 1068.48 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride
PubChem CID158332712
Molecular FormulaC51H56ClF2N5O16
Molecular Weight1068.48 g/mol
Exact Mass1067.34
IUPAC Name2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1.CC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)O)ccc2o1.Cl.NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1
InChIInChI=1S/C20H23FN2O6.C16H17NO6.C15H15FN2O4.ClH/c1-20(2,3)29-19(27)22-8-12-7-15(24)13-6-11(4-5-17(13)28-12)18(26)23-9-14(21)16(25)10-23;1-16(2,3)23-15(21)17-8-10-7-12(18)11-6-9(14(19)20)4-5-13(11)22-10;16-11-6-18(7-13(11)20)15(21)8-1-2-14-10(3-8)12(19)4-9(5-17)22-14;/h4-7,14,16,25H,8-10H2,1-3H3,(H,22,27);4-7H,8H2,1-3H3,(H,17,21)(H,19,20);1-4,11,13,20H,5-7,17H2;1H/t14-,16-;;11-,13-;/m0.0./s1
InChIKeyKHNIGSDIEBLRTN-OFKILJESSA-N
XLogP5.32
TPSA311.69 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001068.48
LogP ≤ 55.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 171933146
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride (CID 158332712) is 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1.CC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)O)ccc2o1.Cl.NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1.
What is the InChIKey of 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride?
The InChIKey is KHNIGSDIEBLRTN-OFKILJESSA-N. The full InChI is InChI=1S/C20H23FN2O6.C16H17NO6.C15H15FN2O4.ClH/c1-20(2,3)29-19(27)22-8-12-7-15(24)13-6-11(4-5-17(13)28-12)18(26)23-9-14(21)16(25)10-23;1-16(2,3)23-15(21)17-8-10-7-12(18)11-6-9(14(19)20)4-5-13(11)22-10;16-11-6-18(7-13(11)20)15(21)8-1-2-14-10(3-8)12(19)4-9(5-17)22-14;/h4-7,14,16,25H,8-10H2,1-3H3,(H,22,27);4-7H,8H2,1-3H3,(H,17,21)(H,19,20);1-4,11,13,20H,5-7,17H2;1H/t14-,16-;;11-,13-;/m0.0./s1.
What are the key properties of 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride?
2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride has a molecular weight of 1068.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 158332712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).