(9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

C16H27NO2 — CID 11097462

IUPAC(9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESC=CC[C@@]12CCC(OC)N1C(=O)CCC[C@@H]2C(C)C
InChIInChI=1S/C16H27NO2/c1-5-10-16-11-9-15(19-4)17(16)14(18)8-6-7-13(16)12(2)3/h5,12-13,15H,1,6-11H2,2-4H3/t13-,15?,16+/m1/s1
InChIKeyGKEZRTKUXGEQKG-BXCKNWRKSA-N
MW265.40 g/mol
LogP3.35
Rot. Bonds4

About (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

(9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (PubChem CID 11097462) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
PubChem CID11097462
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESC=CC[C@@]12CCC(OC)N1C(=O)CCC[C@@H]2C(C)C
InChIInChI=1S/C16H27NO2/c1-5-10-16-11-9-15(19-4)17(16)14(18)8-6-7-13(16)12(2)3/h5,12-13,15H,1,6-11H2,2-4H3/t13-,15?,16+/m1/s1
InChIKeyGKEZRTKUXGEQKG-BXCKNWRKSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate
CID 11013578
(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
CID 11831401
3-(Methoxymethyl)-5-methyl-1-(2-methylpyrrolidin-1-yl)non-8-en-1-one
CID 144697927

Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (CID 11097462) is (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is C=CC[C@@]12CCC(OC)N1C(=O)CCC[C@@H]2C(C)C.
What is the InChIKey of (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The InChIKey is GKEZRTKUXGEQKG-BXCKNWRKSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-10-16-11-9-15(19-4)17(16)14(18)8-6-7-13(16)12(2)3/h5,12-13,15H,1,6-11H2,2-4H3/t13-,15?,16+/m1/s1.
What are the key properties of (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
(9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one has a molecular weight of 265.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-3-methoxy-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 11097462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).