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

C22H31N5O3Si — CID 71462641

IUPACbenzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate
SMILESC[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C22H31N5O3Si/c1-31(2,3)20-15-27(24-23-20)18-13-19(21(28)25-11-7-8-12-25)26(14-18)22(29)30-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,7-8,11-14,16H2,1-3H3/t18-,19-/m0/s1
InChIKeyAMUXFUKEWVWFMP-OALUTQOASA-N
MW441.61 g/mol
LogP2.40
Rot. Bonds5

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

benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 71462641) has the molecular formula C22H31N5O3Si and a molecular weight of 441.61 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID71462641
Molecular FormulaC22H31N5O3Si
Molecular Weight441.61 g/mol
Exact Mass441.22
IUPAC Namebenzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate
SMILESC[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C22H31N5O3Si/c1-31(2,3)20-15-27(24-23-20)18-13-19(21(28)25-11-7-8-12-25)26(14-18)22(29)30-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,7-8,11-14,16H2,1-3H3/t18-,19-/m0/s1
InChIKeyAMUXFUKEWVWFMP-OALUTQOASA-N
XLogP2.40
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate (CID 71462641) is benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate is C[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1.
What is the InChIKey of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is AMUXFUKEWVWFMP-OALUTQOASA-N. The full InChI is InChI=1S/C22H31N5O3Si/c1-31(2,3)20-15-27(24-23-20)18-13-19(21(28)25-11-7-8-12-25)26(14-18)22(29)30-16-17-9-5-4-6-10-17/h4-6,9-10,15,18-19H,7-8,11-14,16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(pyrrolidine-1-carbonyl)-4-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 441.61 g/mol, XLogP of 2.40, 5 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-(4-trimethylsilyltriazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71462641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).