(3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C13H21N5O2 — CID 91923330

IUPAC(3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)C(C)(C)C)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C13H21N5O2/c1-7-15-11(17-16-7)9-6-18(5-8(9)10(14)19)12(20)13(2,3)4/h8-9H,5-6H2,1-4H3,(H2,14,19)(H,15,16,17)/t8-,9-/m1/s1
InChIKeyVAGGEMMUCBEDJK-RKDXNWHRSA-N
MW279.34 g/mol
LogP0.19
Rot. Bonds2

About (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91923330) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91923330
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)C(C)(C)C)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C13H21N5O2/c1-7-15-11(17-16-7)9-6-18(5-8(9)10(14)19)12(20)13(2,3)4/h8-9H,5-6H2,1-4H3,(H2,14,19)(H,15,16,17)/t8-,9-/m1/s1
InChIKeyVAGGEMMUCBEDJK-RKDXNWHRSA-N
XLogP0.19
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-isobutyl-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 50948113
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-isobutylpyrrolidin-2-one
CID 50956691
4-(3-Methyl-1H-1,2,4-triazol-5-YL)-1-(propane-2-sulfonyl)pyrrolidine-3-carboxamide
CID 91911169
1-Cyclopropanecarbonyl-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91911154
1-[2-(Azepan-1-YL)acetyl]-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91911165
1-(Butane-1-sulfonyl)-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91911170
N-Methyl-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91911182
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-sulfanylpropan-1-one
CID 177681198
3-(5-Amino-1H-1,2,4-triazol-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
CID 91704689
3-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1H-1,2,4-triazol-5-amine
CID 45791191
1-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95207918
N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide
CID 99951540

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91923330) is (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(C(=O)C(C)(C)C)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is VAGGEMMUCBEDJK-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-7-15-11(17-16-7)9-6-18(5-8(9)10(14)19)12(20)13(2,3)4/h8-9H,5-6H2,1-4H3,(H2,14,19)(H,15,16,17)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-dimethylpropanoyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91923330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).