(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide

C17H23N5O2 — CID 124516223

IUPAC(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cnc(CNC(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)n1
InChIInChI=1S/C17H23N5O2/c1-21-12-19-16(20-21)11-18-17(24)22-9-5-8-14(22)10-15(23)13-6-3-2-4-7-13/h2-4,6-7,12,14-15,23H,5,8-11H2,1H3,(H,18,24)/t14-,15-/m0/s1
InChIKeyXBVNUZWTWVZHEW-GJZGRUSLSA-N
MW329.40 g/mol
LogP1.61
Rot. Bonds5

About (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide

(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 124516223) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID124516223
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cnc(CNC(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)n1
InChIInChI=1S/C17H23N5O2/c1-21-12-19-16(20-21)11-18-17(24)22-9-5-8-14(22)10-15(23)13-6-3-2-4-7-13/h2-4,6-7,12,14-15,23H,5,8-11H2,1H3,(H,18,24)/t14-,15-/m0/s1
InChIKeyXBVNUZWTWVZHEW-GJZGRUSLSA-N
XLogP1.61
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020978
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carboxamide
CID 124880451
2-(2-hydroxy-2-phenylethyl)-N-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71868512
(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 95932321
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111505139
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
N-[(1-ethylcyclopropyl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111841104
(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 95909147
N-benzyl-2-(2-hydroxypropyl)pyrrolidine-1-carboxamide
CID 103837231
2-(2-hydroxy-2-phenylethyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 111578773
(1,5-dimethylpyrazol-3-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472339
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide (CID 124516223) is (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide is Cn1cnc(CNC(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)n1.
What is the InChIKey of (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is XBVNUZWTWVZHEW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21-12-19-16(20-21)11-18-17(24)22-9-5-8-14(22)10-15(23)13-6-3-2-4-7-13/h2-4,6-7,12,14-15,23H,5,8-11H2,1H3,(H,18,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 124516223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).