(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

C16H20ClN3O3 — CID 124703193

IUPAC(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C1
InChIInChI=1S/C16H20ClN3O3/c17-13-1-2-14(18-9-13)19-6-3-11(4-7-19)15(21)20-8-5-12(10-20)16(22)23/h1-2,9,11-12H,3-8,10H2,(H,22,23)/t12-/m0/s1
InChIKeyHOJCHQGRCTUTFB-LBPRGKRZSA-N
MW337.81 g/mol
LogP1.88
Rot. Bonds3

About (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703193) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703193
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C1
InChIInChI=1S/C16H20ClN3O3/c17-13-1-2-14(18-9-13)19-6-3-11(4-7-19)15(21)20-8-5-12(10-20)16(22)23/h1-2,9,11-12H,3-8,10H2,(H,22,23)/t12-/m0/s1
InChIKeyHOJCHQGRCTUTFB-LBPRGKRZSA-N
XLogP1.88
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602453
(2R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 97317775
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55876732
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 122156291
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165434726
1-(5-chloro-2-pyridinyl)-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71935267
(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152712
1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 39466788
3-[(2S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]piperidin-2-yl]propanoic acid
CID 124705270
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703193) is (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HOJCHQGRCTUTFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c17-13-1-2-14(18-9-13)19-6-3-11(4-7-19)15(21)20-8-5-12(10-20)16(22)23/h1-2,9,11-12H,3-8,10H2,(H,22,23)/t12-/m0/s1.
What are the key properties of (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 337.81 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).