(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C15H28ClN7O2 — CID 154891919

IUPAC(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)NC(C)(C)C)nn2)CN1.Cl
InChIInChI=1S/C15H27N7O2.ClH/c1-15(2,3)18-14(24)21(5)8-10-9-22(20-19-10)11-6-12(17-7-11)13(23)16-4;/h9,11-12,17H,6-8H2,1-5H3,(H,16,23)(H,18,24);1H/t11-,12+;/m1./s1
InChIKeyJWUHOUVVPPOGHI-LYCTWNKOSA-N
MW373.89 g/mol
LogP0.29
Rot. Bonds4

About (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154891919) has the molecular formula C15H28ClN7O2 and a molecular weight of 373.89 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154891919
Molecular FormulaC15H28ClN7O2
Molecular Weight373.89 g/mol
Exact Mass373.20
IUPAC Name(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)NC(C)(C)C)nn2)CN1.Cl
InChIInChI=1S/C15H27N7O2.ClH/c1-15(2,3)18-14(24)21(5)8-10-9-22(20-19-10)11-6-12(17-7-11)13(23)16-4;/h9,11-12,17H,6-8H2,1-5H3,(H,16,23)(H,18,24);1H/t11-,12+;/m1./s1
InChIKeyJWUHOUVVPPOGHI-LYCTWNKOSA-N
XLogP0.29
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 154891919) is (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)NC(C)(C)C)nn2)CN1.Cl.
What is the InChIKey of (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JWUHOUVVPPOGHI-LYCTWNKOSA-N. The full InChI is InChI=1S/C15H27N7O2.ClH/c1-15(2,3)18-14(24)21(5)8-10-9-22(20-19-10)11-6-12(17-7-11)13(23)16-4;/h9,11-12,17H,6-8H2,1-5H3,(H,16,23)(H,18,24);1H/t11-,12+;/m1./s1.
What are the key properties of (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 373.89 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154891919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).