[(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C19H28N2O3 — CID 124688925

IUPAC[(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc([C@@H]2CCN(C(=O)[C@H]3CCC[C@@H](N)C3)C2)c1
InChIInChI=1S/C19H28N2O3/c1-23-17-9-15(10-18(11-17)24-2)14-6-7-21(12-14)19(22)13-4-3-5-16(20)8-13/h9-11,13-14,16H,3-8,12,20H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyXEZYHHDKHZCATJ-SQWLQELKSA-N
MW332.44 g/mol
LogP2.54
Rot. Bonds4

About [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

[(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 124688925) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID124688925
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc([C@@H]2CCN(C(=O)[C@H]3CCC[C@@H](N)C3)C2)c1
InChIInChI=1S/C19H28N2O3/c1-23-17-9-15(10-18(11-17)24-2)14-6-7-21(12-14)19(22)13-4-3-5-16(20)8-13/h9-11,13-14,16H,3-8,12,20H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyXEZYHHDKHZCATJ-SQWLQELKSA-N
XLogP2.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3-aminocyclohexyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 119898033
(3-aminocyclohexyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 119724972
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
(3-aminocyclohexyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532843
(3-aminocyclohexyl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727471
methyl 1-(3-aminocyclohexanecarbonyl)piperidine-4-carboxylate
CID 55147306
(3-aminocyclohexyl)-(3-methyl-4-phenylpiperidin-1-yl)methanone
CID 119805710
(3-aminocyclohexyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119687293
(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 119695947
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 126778912

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 124688925) is [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1cc(OC)cc([C@@H]2CCN(C(=O)[C@H]3CCC[C@@H](N)C3)C2)c1.
What is the InChIKey of [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is XEZYHHDKHZCATJ-SQWLQELKSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-17-9-15(10-18(11-17)24-2)14-6-7-21(12-14)19(22)13-4-3-5-16(20)8-13/h9-11,13-14,16H,3-8,12,20H2,1-2H3/t13-,14+,16+/m0/s1.
What are the key properties of [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
[(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-aminocyclohexyl]-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124688925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).