(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid

C12H17N5O3 — CID 81126368

IUPAC(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cn(C3CNC3)nn2)C1
InChIInChI=1S/C12H17N5O3/c18-11(16-3-1-2-8(6-16)12(19)20)10-7-17(15-14-10)9-4-13-5-9/h7-9,13H,1-6H2,(H,19,20)/t8-/m0/s1
InChIKeyYRBDCRHBMFPRER-QMMMGPOBSA-N
MW279.30 g/mol
LogP-0.64
Rot. Bonds3

About (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 81126368) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID81126368
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cn(C3CNC3)nn2)C1
InChIInChI=1S/C12H17N5O3/c18-11(16-3-1-2-8(6-16)12(19)20)10-7-17(15-14-10)9-4-13-5-9/h7-9,13H,1-6H2,(H,19,20)/t8-/m0/s1
InChIKeyYRBDCRHBMFPRER-QMMMGPOBSA-N
XLogP-0.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(azetidin-3-yl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 79316304
1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
CID 79327249
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(azetidin-3-yl)triazol-4-yl]methanone
CID 79318684
1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
CID 79311734
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
[1-(azetidin-3-yl)triazol-4-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114797472
(1-cyclohexyltriazol-4-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 45191024
2-[1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 79612748
1-[1-(azetidin-3-yl)triazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 79319457
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
[1-(azetidin-3-yl)triazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
CID 79316756
[1-(azetidin-3-yl)triazol-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 79316629

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid (CID 81126368) is (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cn(C3CNC3)nn2)C1.
What is the InChIKey of (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is YRBDCRHBMFPRER-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-11(16-3-1-2-8(6-16)12(19)20)10-7-17(15-14-10)9-4-13-5-9/h7-9,13H,1-6H2,(H,19,20)/t8-/m0/s1.
What are the key properties of (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).