(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide

C16H21N5O3 — CID 164627833

IUPAC(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC[C@@H]2Cn2cncn2)c(OC)c1
InChIInChI=1S/C16H21N5O3/c1-23-13-5-6-14(15(8-13)24-2)19-16(22)21-7-3-4-12(21)9-20-11-17-10-18-20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyIVZZIQYYQIAOAF-GFCCVEGCSA-N
MW331.38 g/mol
LogP1.99
Rot. Bonds5

About (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide

(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 164627833) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID164627833
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC[C@@H]2Cn2cncn2)c(OC)c1
InChIInChI=1S/C16H21N5O3/c1-23-13-5-6-14(15(8-13)24-2)19-16(22)21-7-3-4-12(21)9-20-11-17-10-18-20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyIVZZIQYYQIAOAF-GFCCVEGCSA-N
XLogP1.99
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide (CID 164627833) is (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCC[C@@H]2Cn2cncn2)c(OC)c1.
What is the InChIKey of (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is IVZZIQYYQIAOAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-23-13-5-6-14(15(8-13)24-2)19-16(22)21-7-3-4-12(21)9-20-11-17-10-18-20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide?
(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164627833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).