benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate

C33H48N4O8 — CID 158931649

IUPACbenzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1O.CN[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C19H28N2O5.C14H20N2O3/c1-19(2,3)26-18(24)21(4)15-10-14(11-16(15)22)20-17(23)25-12-13-8-6-5-7-9-13;1-15-12-7-11(8-13(12)17)16-14(18)19-9-10-5-3-2-4-6-10/h5-9,14-16,22H,10-12H2,1-4H3,(H,20,23);2-6,11-13,15,17H,7-9H2,1H3,(H,16,18)/t14-,15+,16+;11-,12+,13+/m11/s1
InChIKeyJJDFYEHVGNDJPK-UVWDPYPUSA-N
MW628.77 g/mol
LogP3.70
Rot. Bonds8

About benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate

benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate (PubChem CID 158931649) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
PubChem CID158931649
Molecular FormulaC33H48N4O8
Molecular Weight628.77 g/mol
Exact Mass628.35
IUPAC Namebenzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1O.CN[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C19H28N2O5.C14H20N2O3/c1-19(2,3)26-18(24)21(4)15-10-14(11-16(15)22)20-17(23)25-12-13-8-6-5-7-9-13;1-15-12-7-11(8-13(12)17)16-14(18)19-9-10-5-3-2-4-6-10/h5-9,14-16,22H,10-12H2,1-4H3,(H,20,23);2-6,11-13,15,17H,7-9H2,1H3,(H,16,18)/t14-,15+,16+;11-,12+,13+/m11/s1
InChIKeyJJDFYEHVGNDJPK-UVWDPYPUSA-N
XLogP3.70
TPSA158.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
CID 91379504
tert-butyl N-[(1R,3S,4R)-3-(dimethylamino)-4-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate
CID 159804213
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 167728386
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate (CID 158931649) is benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1O.CN[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@@H]1O.
What is the InChIKey of benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate?
The InChIKey is JJDFYEHVGNDJPK-UVWDPYPUSA-N. The full InChI is InChI=1S/C19H28N2O5.C14H20N2O3/c1-19(2,3)26-18(24)21(4)15-10-14(11-16(15)22)20-17(23)25-12-13-8-6-5-7-9-13;1-15-12-7-11(8-13(12)17)16-14(18)19-9-10-5-3-2-4-6-10/h5-9,14-16,22H,10-12H2,1-4H3,(H,20,23);2-6,11-13,15,17H,7-9H2,1H3,(H,16,18)/t14-,15+,16+;11-,12+,13+/m11/s1.
What are the key properties of benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate?
benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate has a molecular weight of 628.77 g/mol, XLogP of 3.70, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate is sourced from PubChem (CID 158931649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).