(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

C18H22N2O5 — CID 58573005

IUPAC(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESO=C(N[C@H]1CCCC2CC[C@@H](C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O5/c21-16-14(19-18(24)25-11-12-5-2-1-3-6-12)8-4-7-13-9-10-15(17(22)23)20(13)16/h1-3,5-6,13-15H,4,7-11H2,(H,19,24)(H,22,23)/t13?,14-,15-/m0/s1
InChIKeyDZOFCMWVCIOYBU-FGRDXJNISA-N
MW346.38 g/mol
LogP1.91
Rot. Bonds4

About (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (PubChem CID 58573005) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
PubChem CID58573005
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESO=C(N[C@H]1CCCC2CC[C@@H](C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O5/c21-16-14(19-18(24)25-11-12-5-2-1-3-6-12)8-4-7-13-9-10-15(17(22)23)20(13)16/h1-3,5-6,13-15H,4,7-11H2,(H,19,24)(H,22,23)/t13?,14-,15-/m0/s1
InChIKeyDZOFCMWVCIOYBU-FGRDXJNISA-N
XLogP1.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid with MolForge

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Related Compounds

(3S,6R,9aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 101134571
(3S,6S,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 10694130
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
(4S,7S,9aR)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxylic acid
CID 10598946
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58565970
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990
benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 56672908
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074
(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
CID 21308094

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (CID 58573005) is (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is O=C(N[C@H]1CCCC2CC[C@@H](C(=O)O)N2C1=O)OCc1ccccc1.
What is the InChIKey of (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is DZOFCMWVCIOYBU-FGRDXJNISA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16-14(19-18(24)25-11-12-5-2-1-3-6-12)8-4-7-13-9-10-15(17(22)23)20(13)16/h1-3,5-6,13-15H,4,7-11H2,(H,19,24)(H,22,23)/t13?,14-,15-/m0/s1.
What are the key properties of (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 58573005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).