2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone

C19H26N2O2 — CID 98815658

IUPAC2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CN2C[C@@H]3C(CC(=O)N4CCCC4)[C@@H]3C2)cc1
InChIInChI=1S/C19H26N2O2/c1-23-15-6-4-14(5-7-15)11-20-12-17-16(18(17)13-20)10-19(22)21-8-2-3-9-21/h4-7,16-18H,2-3,8-13H2,1H3/t16?,17-,18+
InChIKeyDNBJLMXKUJYVLX-AYHJJNSGSA-N
MW314.43 g/mol
LogP2.39
Rot. Bonds5

About 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone

2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 98815658) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone
PubChem CID98815658
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CN2C[C@@H]3C(CC(=O)N4CCCC4)[C@@H]3C2)cc1
InChIInChI=1S/C19H26N2O2/c1-23-15-6-4-14(5-7-15)11-20-12-17-16(18(17)13-20)10-19(22)21-8-2-3-9-21/h4-7,16-18H,2-3,8-13H2,1H3/t16?,17-,18+
InChIKeyDNBJLMXKUJYVLX-AYHJJNSGSA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone (CID 98815658) is 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(CN2C[C@@H]3C(CC(=O)N4CCCC4)[C@@H]3C2)cc1.
What is the InChIKey of 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DNBJLMXKUJYVLX-AYHJJNSGSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-23-15-6-4-14(5-7-15)11-20-12-17-16(18(17)13-20)10-19(22)21-8-2-3-9-21/h4-7,16-18H,2-3,8-13H2,1H3/t16?,17-,18+.
What are the key properties of 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone?
2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 314.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 98815658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).