methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

C24H25NO4 — CID 11143654

IUPACmethyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2C=CC(c3ccccc3)C(OCc3ccccc3)C(=O)N21
InChIInChI=1S/C24H25NO4/c1-28-24(27)21-15-13-19-12-14-20(18-10-6-3-7-11-18)22(23(26)25(19)21)29-16-17-8-4-2-5-9-17/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20?,21-,22?/m0/s1
InChIKeyWVIQLQHLLFNMJP-NUTQKKSESA-N
MW391.47 g/mol
LogP3.46
Rot. Bonds5

About methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 11143654) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID11143654
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2C=CC(c3ccccc3)C(OCc3ccccc3)C(=O)N21
InChIInChI=1S/C24H25NO4/c1-28-24(27)21-15-13-19-12-14-20(18-10-6-3-7-11-18)22(23(26)25(19)21)29-16-17-8-4-2-5-9-17/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20?,21-,22?/m0/s1
InChIKeyWVIQLQHLLFNMJP-NUTQKKSESA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Related Compounds

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dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102036672
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 11143654) is methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2C=CC(c3ccccc3)C(OCc3ccccc3)C(=O)N21.
What is the InChIKey of methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is WVIQLQHLLFNMJP-NUTQKKSESA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-24(27)21-15-13-19-12-14-20(18-10-6-3-7-11-18)22(23(26)25(19)21)29-16-17-8-4-2-5-9-17/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20?,21-,22?/m0/s1.
What are the key properties of methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate?
methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 11143654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).