1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid

C17H22ClN3O3 — CID 118793030

IUPAC1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C2CCN(C(=O)c3ccncc3Cl)CC2)C1
InChIInChI=1S/C17H22ClN3O3/c18-15-10-19-6-3-14(15)16(22)20-8-4-13(5-9-20)21-7-1-2-12(11-21)17(23)24/h3,6,10,12-13H,1-2,4-5,7-9,11H2,(H,23,24)
InChIKeyOTPJBNNVWKVGEP-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.14
Rot. Bonds3

About 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid

1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 118793030) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid
PubChem CID118793030
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C2CCN(C(=O)c3ccncc3Cl)CC2)C1
InChIInChI=1S/C17H22ClN3O3/c18-15-10-19-6-3-14(15)16(22)20-8-4-13(5-9-20)21-7-1-2-12(11-21)17(23)24/h3,6,10,12-13H,1-2,4-5,7-9,11H2,(H,23,24)
InChIKeyOTPJBNNVWKVGEP-UHFFFAOYSA-N
XLogP2.14
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-chloropyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81118358
(4-aminopiperidin-1-yl)-(3-chloro-4-pyridinyl)methanone
CID 66482030
(3-fluoro-4-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115646457
[(3R)-3-aminopiperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 102978397
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81445360
1-(3-chloropyridine-4-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77135123
6-(3-chloropyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514677
(3-chloro-4-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66464424
1-(3-chloropyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 66462594
[3-(aminomethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66484755
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid (CID 118793030) is 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C2CCN(C(=O)c3ccncc3Cl)CC2)C1.
What is the InChIKey of 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is OTPJBNNVWKVGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-15-10-19-6-3-14(15)16(22)20-8-4-13(5-9-20)21-7-1-2-12(11-21)17(23)24/h3,6,10,12-13H,1-2,4-5,7-9,11H2,(H,23,24).
What are the key properties of 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid?
1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 351.83 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118793030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).