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

C19H23N5O3 — CID 71460904

IUPACbenzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C19H23N5O3/c25-18(22-9-4-5-10-22)17-12-16(24-11-8-20-21-24)13-23(17)19(26)27-14-15-6-2-1-3-7-15/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2/t16-,17-/m0/s1
InChIKeyOLDLWKNPJIIOPY-IRXDYDNUSA-N
MW369.43 g/mol
LogP1.85
Rot. Bonds4

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

benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 71460904) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID71460904
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Namebenzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C19H23N5O3/c25-18(22-9-4-5-10-22)17-12-16(24-11-8-20-21-24)13-23(17)19(26)27-14-15-6-2-1-3-7-15/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2/t16-,17-/m0/s1
InChIKeyOLDLWKNPJIIOPY-IRXDYDNUSA-N
XLogP1.85
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate (CID 71460904) is benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate is O=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1.
What is the InChIKey of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is OLDLWKNPJIIOPY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-18(22-9-4-5-10-22)17-12-16(24-11-8-20-21-24)13-23(17)19(26)27-14-15-6-2-1-3-7-15/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2/t16-,17-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(triazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71460904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).