(2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid

C11H16N4O3 — CID 28789888

IUPAC(2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCn1ccnn1
InChIInChI=1S/C11H16N4O3/c16-10(4-7-14-8-5-12-13-14)15-6-2-1-3-9(15)11(17)18/h5,8-9H,1-4,6-7H2,(H,17,18)/t9-/m0/s1
InChIKeyITLPGRJAIYCGEN-VIFPVBQESA-N
MW252.27 g/mol
LogP0.13
Rot. Bonds4

About (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid

(2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 28789888) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID28789888
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCn1ccnn1
InChIInChI=1S/C11H16N4O3/c16-10(4-7-14-8-5-12-13-14)15-6-2-1-3-9(15)11(17)18/h5,8-9H,1-4,6-7H2,(H,17,18)/t9-/m0/s1
InChIKeyITLPGRJAIYCGEN-VIFPVBQESA-N
XLogP0.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid (CID 28789888) is (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)CCn1ccnn1.
What is the InChIKey of (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is ITLPGRJAIYCGEN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(4-7-14-8-5-12-13-14)15-6-2-1-3-9(15)11(17)18/h5,8-9H,1-4,6-7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(triazol-1-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 28789888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).