(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

C16H23NO2 — CID 56930114

IUPAC(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESC#C[C@H]1CC[C@@]2(CC(=C)CC)[C@@H](O)CCCC(=O)N12
InChIInChI=1S/C16H23NO2/c1-4-12(3)11-16-10-9-13(5-2)17(16)15(19)8-6-7-14(16)18/h2,13-14,18H,3-4,6-11H2,1H3/t13-,14-,16+/m0/s1
InChIKeyQXTTYPGKTBLZNR-OFQRWUPVSA-N
MW261.36 g/mol
LogP2.25
Rot. Bonds3

About (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (PubChem CID 56930114) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
PubChem CID56930114
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESC#C[C@H]1CC[C@@]2(CC(=C)CC)[C@@H](O)CCCC(=O)N12
InChIInChI=1S/C16H23NO2/c1-4-12(3)11-16-10-9-13(5-2)17(16)15(19)8-6-7-14(16)18/h2,13-14,18H,3-4,6-11H2,1H3/t13-,14-,16+/m0/s1
InChIKeyQXTTYPGKTBLZNR-OFQRWUPVSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (CID 56930114) is (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is C#C[C@H]1CC[C@@]2(CC(=C)CC)[C@@H](O)CCCC(=O)N12.
What is the InChIKey of (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The InChIKey is QXTTYPGKTBLZNR-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-12(3)11-16-10-9-13(5-2)17(16)15(19)8-6-7-14(16)18/h2,13-14,18H,3-4,6-11H2,1H3/t13-,14-,16+/m0/s1.
What are the key properties of (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one has a molecular weight of 261.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 56930114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).