methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate

C14H21NO3 — CID 53304451

IUPACmethyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
SMILESCC[C@H](C(=O)OC)[C@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C14H21NO3/c1-3-10(14(17)18-2)11-6-4-5-9-15-12(11)7-8-13(15)16/h4,6,10-12H,3,5,7-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyWFFYPJFNTKJYPF-TUAOUCFPSA-N
MW251.33 g/mol
LogP1.75
Rot. Bonds3

About methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate

methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate (PubChem CID 53304451) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
PubChem CID53304451
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
SMILESCC[C@H](C(=O)OC)[C@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C14H21NO3/c1-3-10(14(17)18-2)11-6-4-5-9-15-12(11)7-8-13(15)16/h4,6,10-12H,3,5,7-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyWFFYPJFNTKJYPF-TUAOUCFPSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
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CID 101203274
methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
CID 101203275
5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one
CID 59911325
(2R,3R)-2-cyclohex-2-en-1-yl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 90369220
Hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
CID 123777186
1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 153370641
(2-methyl-5-oxopyrrolidin-1-yl) 2-[(1R)-cyclooct-2-en-1-yl]acetate
CID 163633519
3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-methyl-5-oxopyrrolidine-3-carboxylate
CID 167202101
3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate
CID 171432295
3-(dimethylamino)propyl (2R,3S)-1-[(Z)-octadec-9-enyl]-5-oxo-2-tetradecylpyrrolidine-3-carboxylate
CID 171432309
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
The IUPAC name of methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate (CID 53304451) is methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate is CC[C@H](C(=O)OC)[C@H]1C=CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
The InChIKey is WFFYPJFNTKJYPF-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-10(14(17)18-2)11-6-4-5-9-15-12(11)7-8-13(15)16/h4,6,10-12H,3,5,7-9H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate is sourced from PubChem (CID 53304451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).