(3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide

C13H21N5O — CID 99987965

IUPAC(3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C13H21N5O/c19-13(15-11-4-2-1-3-5-11)17-8-6-12(10-17)18-9-7-14-16-18/h7,9,11-12H,1-6,8,10H2,(H,15,19)/t12-/m0/s1
InChIKeyNCWHDIDBJLERQE-LBPRGKRZSA-N
MW263.34 g/mol
LogP1.57
Rot. Bonds2

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

(3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide (PubChem CID 99987965) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide
PubChem CID99987965
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name(3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C13H21N5O/c19-13(15-11-4-2-1-3-5-11)17-8-6-12(10-17)18-9-7-14-16-18/h7,9,11-12H,1-6,8,10H2,(H,15,19)/t12-/m0/s1
InChIKeyNCWHDIDBJLERQE-LBPRGKRZSA-N
XLogP1.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide (CID 99987965) is (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide is O=C(NC1CCCCC1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is NCWHDIDBJLERQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N5O/c19-13(15-11-4-2-1-3-5-11)17-8-6-12(10-17)18-9-7-14-16-18/h7,9,11-12H,1-6,8,10H2,(H,15,19)/t12-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide?
(3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-3-(triazol-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99987965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).