[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

C18H26N2O2 — CID 124686929

IUPAC[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C18H26N2O2/c1-22-17-10-3-2-8-15(17)16-9-5-11-20(16)18(21)13-6-4-7-14(19)12-13/h2-3,8,10,13-14,16H,4-7,9,11-12,19H2,1H3/t13-,14+,16-/m0/s1
InChIKeyJMTGVUYXOWVDHE-LZWOXQAQSA-N
MW302.42 g/mol
LogP2.88
Rot. Bonds3

About [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 124686929) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID124686929
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C18H26N2O2/c1-22-17-10-3-2-8-15(17)16-9-5-11-20(16)18(21)13-6-4-7-14(19)12-13/h2-3,8,10,13-14,16H,4-7,9,11-12,19H2,1H3/t13-,14+,16-/m0/s1
InChIKeyJMTGVUYXOWVDHE-LZWOXQAQSA-N
XLogP2.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 124686929) is [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](N)C1.
What is the InChIKey of [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is JMTGVUYXOWVDHE-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-22-17-10-3-2-8-15(17)16-9-5-11-20(16)18(21)13-6-4-7-14(19)12-13/h2-3,8,10,13-14,16H,4-7,9,11-12,19H2,1H3/t13-,14+,16-/m0/s1.
What are the key properties of [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 302.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124686929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).