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

C18H22N4O4 — CID 95387049

IUPAC(2S,4S)-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-/m0/s1
InChIKeyADNVHPPFKNQHHE-ZFWWWQNUSA-N
MW358.40 g/mol
LogP2.58
Rot. Bonds3

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

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 95387049) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID95387049
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(2S,4S)-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-/m0/s1
InChIKeyADNVHPPFKNQHHE-ZFWWWQNUSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid (CID 95387049) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-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 (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ADNVHPPFKNQHHE-ZFWWWQNUSA-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-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-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 (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95387049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).