3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile

C17H20ClN3O2 — CID 129491496

IUPAC3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC[C@@](O)(C(=O)N2CCCC2)C1
InChIInChI=1S/C17H20ClN3O2/c18-14-6-3-5-13(11-19)15(14)21-10-4-7-17(23,12-21)16(22)20-8-1-2-9-20/h3,5-6,23H,1-2,4,7-10,12H2/t17-/m0/s1
InChIKeyCLTLRCZLYAQZAT-KRWDZBQOSA-N
MW333.82 g/mol
LogP2.17
Rot. Bonds2

About 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile

3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 129491496) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID129491496
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC[C@@](O)(C(=O)N2CCCC2)C1
InChIInChI=1S/C17H20ClN3O2/c18-14-6-3-5-13(11-19)15(14)21-10-4-7-17(23,12-21)16(22)20-8-1-2-9-20/h3,5-6,23H,1-2,4,7-10,12H2/t17-/m0/s1
InChIKeyCLTLRCZLYAQZAT-KRWDZBQOSA-N
XLogP2.17
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
CID 167822858
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449969
2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
CID 133498198
methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
CID 133333954
3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133319220
[1-[3-(ethylamino)pyrazin-2-yl]-3-hydroxypiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 138058036
3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128987402
(2R,3S)-2-[1-(2-chloro-6-cyanophenyl)piperidin-4-yl]oxolane-3-carboxamide
CID 128977581
methyl 2-[4-(2-chloro-6-cyanophenyl)morpholin-2-yl]acetate
CID 71862321
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
CID 133448534
1-[3-(4-benzylpiperazine-1-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
CID 128985646

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile (CID 129491496) is 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile is N#Cc1cccc(Cl)c1N1CCC[C@@](O)(C(=O)N2CCCC2)C1.
What is the InChIKey of 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is CLTLRCZLYAQZAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-14-6-3-5-13(11-19)15(14)21-10-4-7-17(23,12-21)16(22)20-8-1-2-9-20/h3,5-6,23H,1-2,4,7-10,12H2/t17-/m0/s1.
What are the key properties of 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile?
3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 333.82 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 129491496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).