methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate

C19H29NO3 — CID 11023617

IUPACmethyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate
SMILESC=C[C@@H](CCC(=O)OC)[C@@H]1CCC2=C(C(C)C)CCCC(=O)N21
InChIInChI=1S/C19H29NO3/c1-5-14(9-12-19(22)23-4)16-10-11-17-15(13(2)3)7-6-8-18(21)20(16)17/h5,13-14,16H,1,6-12H2,2-4H3/t14-,16-/m0/s1
InChIKeyVMUUXULDWHOKTC-HOCLYGCPSA-N
MW319.45 g/mol
LogP3.83
Rot. Bonds6

About methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate

methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate (PubChem CID 11023617) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate
PubChem CID11023617
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Namemethyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate
SMILESC=C[C@@H](CCC(=O)OC)[C@@H]1CCC2=C(C(C)C)CCCC(=O)N21
InChIInChI=1S/C19H29NO3/c1-5-14(9-12-19(22)23-4)16-10-11-17-15(13(2)3)7-6-8-18(21)20(16)17/h5,13-14,16H,1,6-12H2,2-4H3/t14-,16-/m0/s1
InChIKeyVMUUXULDWHOKTC-HOCLYGCPSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate with MolForge

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Related Compounds

methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 11206842
methyl 2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetate
CID 11391394
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate?
The IUPAC name of methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate (CID 11023617) is methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate.
What is the SMILES notation for methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate?
The canonical SMILES for methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate is C=C[C@@H](CCC(=O)OC)[C@@H]1CCC2=C(C(C)C)CCCC(=O)N21.
What is the InChIKey of methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate?
The InChIKey is VMUUXULDWHOKTC-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-14(9-12-19(22)23-4)16-10-11-17-15(13(2)3)7-6-8-18(21)20(16)17/h5,13-14,16H,1,6-12H2,2-4H3/t14-,16-/m0/s1.
What are the key properties of methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate?
methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate has a molecular weight of 319.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S)-5-oxo-9-propan-2-yl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-3-yl]hex-5-enoate is sourced from PubChem (CID 11023617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).