(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid

C19H24N2O6 — CID 169057988

IUPAC(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
SMILESCC1(C)C[C@@H]2OCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C19H24N2O6/c1-19(2)10-14-21(15(19)17(23)24)16(22)13(8-9-26-14)20-18(25)27-11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,20,25)(H,23,24)/t13-,14-,15?/m0/s1
InChIKeyFCRSTKJDZOEGLU-ZYOSVBKOSA-N
MW376.41 g/mol
LogP1.74
Rot. Bonds4

About (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid

(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid (PubChem CID 169057988) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid.

Molecular Properties

Compound Name(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
PubChem CID169057988
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
SMILESCC1(C)C[C@@H]2OCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C19H24N2O6/c1-19(2)10-14-21(15(19)17(23)24)16(22)13(8-9-26-14)20-18(25)27-11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,20,25)(H,23,24)/t13-,14-,15?/m0/s1
InChIKeyFCRSTKJDZOEGLU-ZYOSVBKOSA-N
XLogP1.74
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid with MolForge

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Related Compounds

benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
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-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
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
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878653
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
(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
benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591
benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 90834973

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid?
The IUPAC name of (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid (CID 169057988) is (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid.
What is the SMILES notation for (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid?
The canonical SMILES for (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid is CC1(C)C[C@@H]2OCC[C@H](NC(=O)OCc3ccccc3)C(=O)N2C1C(=O)O.
What is the InChIKey of (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid?
The InChIKey is FCRSTKJDZOEGLU-ZYOSVBKOSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-19(2)10-14-21(15(19)17(23)24)16(22)13(8-9-26-14)20-18(25)27-11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,20,25)(H,23,24)/t13-,14-,15?/m0/s1.
What are the key properties of (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid?
(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid is sourced from PubChem (CID 169057988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).