(3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide

C11H19N5O — CID 99877428

IUPAC(3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C11H19N5O/c1-11(2,3)13-10(17)15-6-4-9(8-15)16-7-5-12-14-16/h5,7,9H,4,6,8H2,1-3H3,(H,13,17)/t9-/m0/s1
InChIKeyFKJLQEBRDWAUFY-VIFPVBQESA-N
MW237.31 g/mol
LogP1.03
Rot. Bonds1

About (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide

(3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide (PubChem CID 99877428) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide
PubChem CID99877428
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name(3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C11H19N5O/c1-11(2,3)13-10(17)15-6-4-9(8-15)16-7-5-12-14-16/h5,7,9H,4,6,8H2,1-3H3,(H,13,17)/t9-/m0/s1
InChIKeyFKJLQEBRDWAUFY-VIFPVBQESA-N
XLogP1.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide (CID 99877428) is (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide is CC(C)(C)NC(=O)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is FKJLQEBRDWAUFY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N5O/c1-11(2,3)13-10(17)15-6-4-9(8-15)16-7-5-12-14-16/h5,7,9H,4,6,8H2,1-3H3,(H,13,17)/t9-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
(3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 237.31 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99877428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).