methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate

C19H31FN2O5 — CID 42640658

IUPACmethyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C/C=C(\F)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H31FN2O5/c1-12(2)16(21-18(25)27-19(3,4)5)13(20)9-10-15(23)22-11-7-8-14(22)17(24)26-6/h9,12,14,16H,7-8,10-11H2,1-6H3,(H,21,25)/b13-9-/t14-,16+/m0/s1
InChIKeyNAEMNUYOVZGDSR-ZMTKHRCCSA-N
MW386.46 g/mol
LogP2.94
Rot. Bonds6

About methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate (PubChem CID 42640658) has the molecular formula C19H31FN2O5 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
PubChem CID42640658
Molecular FormulaC19H31FN2O5
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Namemethyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C/C=C(\F)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H31FN2O5/c1-12(2)16(21-18(25)27-19(3,4)5)13(20)9-10-15(23)22-11-7-8-14(22)17(24)26-6/h9,12,14,16H,7-8,10-11H2,1-6H3,(H,21,25)/b13-9-/t14-,16+/m0/s1
InChIKeyNAEMNUYOVZGDSR-ZMTKHRCCSA-N
XLogP2.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl (2S)-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 175132001
methyl (Z)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoate
CID 132580029
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 167036739
tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
CID 101468319
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate (CID 42640658) is methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C/C=C(\F)[C@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is NAEMNUYOVZGDSR-ZMTKHRCCSA-N. The full InChI is InChI=1S/C19H31FN2O5/c1-12(2)16(21-18(25)27-19(3,4)5)13(20)9-10-15(23)22-11-7-8-14(22)17(24)26-6/h9,12,14,16H,7-8,10-11H2,1-6H3,(H,21,25)/b13-9-/t14-,16+/m0/s1.
What are the key properties of methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42640658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).