benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C25H27N5O3 — CID 71450087

IUPACbenzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C25H27N5O3/c31-24(28-13-7-8-14-28)23-15-21(30-17-22(26-27-30)20-11-5-2-6-12-20)16-29(23)25(32)33-18-19-9-3-1-4-10-19/h1-6,9-12,17,21,23H,7-8,13-16,18H2/t21-,23-/m0/s1
InChIKeyZVZDAIZKFBCFER-GMAHTHKFSA-N
MW445.52 g/mol
LogP3.52
Rot. Bonds5

About benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 71450087) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID71450087
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namebenzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C25H27N5O3/c31-24(28-13-7-8-14-28)23-15-21(30-17-22(26-27-30)20-11-5-2-6-12-20)16-29(23)25(32)33-18-19-9-3-1-4-10-19/h1-6,9-12,17,21,23H,7-8,13-16,18H2/t21-,23-/m0/s1
InChIKeyZVZDAIZKFBCFER-GMAHTHKFSA-N
XLogP3.52
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 71450087) is benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1.
What is the InChIKey of benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is ZVZDAIZKFBCFER-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-24(28-13-7-8-14-28)23-15-21(30-17-22(26-27-30)20-11-5-2-6-12-20)16-29(23)25(32)33-18-19-9-3-1-4-10-19/h1-6,9-12,17,21,23H,7-8,13-16,18H2/t21-,23-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71450087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).