methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate

C13H17NO3 — CID 10776115

IUPACmethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H17NO3/c1-9(13(16)17-2)10-5-3-4-8-14-11(10)6-7-12(14)15/h5,11H,1,3-4,6-8H2,2H3/t11-/m0/s1
InChIKeyCBPWPKYPXPQKND-NSHDSACASA-N
MW235.28 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate

methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate (PubChem CID 10776115) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate
PubChem CID10776115
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=CCCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C13H17NO3/c1-9(13(16)17-2)10-5-3-4-8-14-11(10)6-7-12(14)15/h5,11H,1,3-4,6-8H2,2H3/t11-/m0/s1
InChIKeyCBPWPKYPXPQKND-NSHDSACASA-N
XLogP1.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
8-O-Tert-butyl 3-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 21132365
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 101582778

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate (CID 10776115) is methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate is C=C(C(=O)OC)C1=CCCCN2C(=O)CC[C@@H]12.
What is the InChIKey of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate?
The InChIKey is CBPWPKYPXPQKND-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(13(16)17-2)10-5-3-4-8-14-11(10)6-7-12(14)15/h5,11H,1,3-4,6-8H2,2H3/t11-/m0/s1.
What are the key properties of methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate?
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]prop-2-enoate is sourced from PubChem (CID 10776115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).