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

C24H26N6O3 — CID 71460903

IUPACbenzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C24H26N6O3/c31-23(28-12-6-7-13-28)22-14-19(30-16-21(26-27-30)20-10-4-5-11-25-20)15-29(22)24(32)33-17-18-8-2-1-3-9-18/h1-5,8-11,16,19,22H,6-7,12-15,17H2/t19-,22-/m0/s1
InChIKeyYDHVNENQKDYTSG-UGKGYDQZSA-N
MW446.51 g/mol
LogP2.91
Rot. Bonds5

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

benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 71460903) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID71460903
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Namebenzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C24H26N6O3/c31-23(28-12-6-7-13-28)22-14-19(30-16-21(26-27-30)20-10-4-5-11-25-20)15-29(22)24(32)33-17-18-8-2-1-3-9-18/h1-5,8-11,16,19,22H,6-7,12-15,17H2/t19-,22-/m0/s1
InChIKeyYDHVNENQKDYTSG-UGKGYDQZSA-N
XLogP2.91
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 71460903) is benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1.
What is the InChIKey of benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is YDHVNENQKDYTSG-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-23(28-12-6-7-13-28)22-14-19(30-16-21(26-27-30)20-10-4-5-11-25-20)15-29(22)24(32)33-17-18-8-2-1-3-9-18/h1-5,8-11,16,19,22H,6-7,12-15,17H2/t19-,22-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71460903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).