(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone

C17H17ClN2O2 — CID 110202749

IUPAC(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C17H17ClN2O2/c18-15-3-1-2-13(8-15)17(22)20-9-14(11-21)16(10-20)12-4-6-19-7-5-12/h1-8,14,16,21H,9-11H2/t14-,16-/m0/s1
InChIKeyLBSXYGFFBGNDIH-HOCLYGCPSA-N
MW316.79 g/mol
LogP2.58
Rot. Bonds3

About (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone

(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 110202749) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID110202749
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C17H17ClN2O2/c18-15-3-1-2-13(8-15)17(22)20-9-14(11-21)16(10-20)12-4-6-19-7-5-12/h1-8,14,16,21H,9-11H2/t14-,16-/m0/s1
InChIKeyLBSXYGFFBGNDIH-HOCLYGCPSA-N
XLogP2.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202750
[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110202770
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42682013
(1-ethylpyrazol-3-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202784
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
CID 102020263
phenyl-(3-pyridin-3-yl-4-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46846380
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 110203371
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70203150

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 110202749) is (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1C[C@@H](CO)[C@H](c2ccncc2)C1.
What is the InChIKey of (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is LBSXYGFFBGNDIH-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-15-3-1-2-13(8-15)17(22)20-9-14(11-21)16(10-20)12-4-6-19-7-5-12/h1-8,14,16,21H,9-11H2/t14-,16-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 316.79 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110202749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).