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

C18H25FN2O — CID 125148175

IUPAC[(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESN[C@@H]1CCC[C@@H](C(=O)N2CCC[C@H]2Cc2cccc(F)c2)C1
InChIInChI=1S/C18H25FN2O/c19-15-6-1-4-13(10-15)11-17-8-3-9-21(17)18(22)14-5-2-7-16(20)12-14/h1,4,6,10,14,16-17H,2-3,5,7-9,11-12,20H2/t14-,16-,17+/m1/s1
InChIKeyATMIAQJWTPNOCL-OIISXLGYSA-N
MW304.41 g/mol
LogP2.88
Rot. Bonds3

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

[(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 125148175) has the molecular formula C18H25FN2O and a molecular weight of 304.41 g/mol. Its IUPAC name is [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID125148175
Molecular FormulaC18H25FN2O
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name[(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESN[C@@H]1CCC[C@@H](C(=O)N2CCC[C@H]2Cc2cccc(F)c2)C1
InChIInChI=1S/C18H25FN2O/c19-15-6-1-4-13(10-15)11-17-8-3-9-21(17)18(22)14-5-2-7-16(20)12-14/h1,4,6,10,14,16-17H,2-3,5,7-9,11-12,20H2/t14-,16-,17+/m1/s1
InChIKeyATMIAQJWTPNOCL-OIISXLGYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120624041
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
(3-aminocyclopentyl)-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119771492
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 120560785
4-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 55805389
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55805231
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 55808363
4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021427

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (CID 125148175) is [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is N[C@@H]1CCC[C@@H](C(=O)N2CCC[C@H]2Cc2cccc(F)c2)C1.
What is the InChIKey of [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ATMIAQJWTPNOCL-OIISXLGYSA-N. The full InChI is InChI=1S/C18H25FN2O/c19-15-6-1-4-13(10-15)11-17-8-3-9-21(17)18(22)14-5-2-7-16(20)12-14/h1,4,6,10,14,16-17H,2-3,5,7-9,11-12,20H2/t14-,16-,17+/m1/s1.
What are the key properties of [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
[(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 304.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-aminocyclohexyl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125148175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).