(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid

C16H24N4O3 — CID 97119238

IUPAC(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1nc(CCC(=O)N2CCC[C@](CC3CC3)(C(=O)O)C2)n[nH]1
InChIInChI=1S/C16H24N4O3/c1-11-17-13(19-18-11)5-6-14(21)20-8-2-7-16(10-20,15(22)23)9-12-3-4-12/h12H,2-10H2,1H3,(H,22,23)(H,17,18,19)/t16-/m1/s1
InChIKeyNZTYYPCNKBLQMZ-MRXNPFEDSA-N
MW320.39 g/mol
LogP1.54
Rot. Bonds6

About (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid

(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 97119238) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID97119238
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1nc(CCC(=O)N2CCC[C@](CC3CC3)(C(=O)O)C2)n[nH]1
InChIInChI=1S/C16H24N4O3/c1-11-17-13(19-18-11)5-6-14(21)20-8-2-7-16(10-20,15(22)23)9-12-3-4-12/h12H,2-10H2,1H3,(H,22,23)(H,17,18,19)/t16-/m1/s1
InChIKeyNZTYYPCNKBLQMZ-MRXNPFEDSA-N
XLogP1.54
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid (CID 97119238) is (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid is Cc1nc(CCC(=O)N2CCC[C@](CC3CC3)(C(=O)O)C2)n[nH]1.
What is the InChIKey of (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is NZTYYPCNKBLQMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11-17-13(19-18-11)5-6-14(21)20-8-2-7-16(10-20,15(22)23)9-12-3-4-12/h12H,2-10H2,1H3,(H,22,23)(H,17,18,19)/t16-/m1/s1.
What are the key properties of (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97119238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).