(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid

C18H22N4O4 — CID 95387046

IUPAC(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(25)21-10-13(9-15(21)16(23)24)22-11-14(19-20-22)12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,23,24)/t13-,15-/m1/s1
InChIKeyADNVHPPFKNQHHE-UKRRQHHQSA-N
MW358.40 g/mol
LogP2.58
Rot. Bonds3

About (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid

(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 95387046) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID95387046
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(25)21-10-13(9-15(21)16(23)24)22-11-14(19-20-22)12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,23,24)/t13-,15-/m1/s1
InChIKeyADNVHPPFKNQHHE-UKRRQHHQSA-N
XLogP2.58
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102587244
(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid
CID 155315493
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
CID 68809634
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2S,4S)-4-(azetidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 155904953
tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 166353376
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid (CID 95387046) is (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ADNVHPPFKNQHHE-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)26-17(25)21-10-13(9-15(21)16(23)24)22-11-14(19-20-22)12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,23,24)/t13-,15-/m1/s1.
What are the key properties of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95387046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).