(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid

C16H21N5O2 — CID 176684676

IUPAC(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid
SMILESCn1cc(CNc2cccc([C@@H]3CNCC[C@H]3C(=O)O)c2)nn1
InChIInChI=1S/C16H21N5O2/c1-21-10-13(19-20-21)8-18-12-4-2-3-11(7-12)15-9-17-6-5-14(15)16(22)23/h2-4,7,10,14-15,17-18H,5-6,8-9H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyMDXGYSNFVJNBFV-CABCVRRESA-N
MW315.38 g/mol
LogP1.20
Rot. Bonds5

About (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid

(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid (PubChem CID 176684676) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid
PubChem CID176684676
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid
SMILESCn1cc(CNc2cccc([C@@H]3CNCC[C@H]3C(=O)O)c2)nn1
InChIInChI=1S/C16H21N5O2/c1-21-10-13(19-20-21)8-18-12-4-2-3-11(7-12)15-9-17-6-5-14(15)16(22)23/h2-4,7,10,14-15,17-18H,5-6,8-9H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyMDXGYSNFVJNBFV-CABCVRRESA-N
XLogP1.20
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid (CID 176684676) is (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid is Cn1cc(CNc2cccc([C@@H]3CNCC[C@H]3C(=O)O)c2)nn1.
What is the InChIKey of (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is MDXGYSNFVJNBFV-CABCVRRESA-N. The full InChI is InChI=1S/C16H21N5O2/c1-21-10-13(19-20-21)8-18-12-4-2-3-11(7-12)15-9-17-6-5-14(15)16(22)23/h2-4,7,10,14-15,17-18H,5-6,8-9H2,1H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid?
(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 315.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 176684676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).