(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide

C13H22N6O — CID 56713596

IUPAC(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN3CCCC3)nn2)CN1
InChIInChI=1S/C13H22N6O/c1-14-13(20)12-6-11(7-15-12)19-9-10(16-17-19)8-18-4-2-3-5-18/h9,11-12,15H,2-8H2,1H3,(H,14,20)/t11-,12+/m1/s1
InChIKeyPPPDIXNSDPKMDA-NEPJUHHUSA-N
MW278.36 g/mol
LogP-0.48
Rot. Bonds4

About (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 56713596) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID56713596
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN3CCCC3)nn2)CN1
InChIInChI=1S/C13H22N6O/c1-14-13(20)12-6-11(7-15-12)19-9-10(16-17-19)8-18-4-2-3-5-18/h9,11-12,15H,2-8H2,1H3,(H,14,20)/t11-,12+/m1/s1
InChIKeyPPPDIXNSDPKMDA-NEPJUHHUSA-N
XLogP-0.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 56713596) is (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CN3CCCC3)nn2)CN1.
What is the InChIKey of (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is PPPDIXNSDPKMDA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N6O/c1-14-13(20)12-6-11(7-15-12)19-9-10(16-17-19)8-18-4-2-3-5-18/h9,11-12,15H,2-8H2,1H3,(H,14,20)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 278.36 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56713596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).