(2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide

C14H25N5O — CID 56718609

IUPAC(2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCCCc1cn([C@H]2CN[C@H](C(=O)NC(C)C)C2)nn1
InChIInChI=1S/C14H25N5O/c1-4-5-6-11-9-19(18-17-11)12-7-13(15-8-12)14(20)16-10(2)3/h9-10,12-13,15H,4-8H2,1-3H3,(H,16,20)/t12-,13+/m1/s1
InChIKeyBBESMIUWVWIHCX-OLZOCXBDSA-N
MW279.39 g/mol
LogP1.05
Rot. Bonds6

About (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56718609) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56718609
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name(2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCCCc1cn([C@H]2CN[C@H](C(=O)NC(C)C)C2)nn1
InChIInChI=1S/C14H25N5O/c1-4-5-6-11-9-19(18-17-11)12-7-13(15-8-12)14(20)16-10(2)3/h9-10,12-13,15H,4-8H2,1-3H3,(H,16,20)/t12-,13+/m1/s1
InChIKeyBBESMIUWVWIHCX-OLZOCXBDSA-N
XLogP1.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

YU-Mono-GK-DP
CID 16129555
AS-Mono-NN-DP
CID 25163024
YU-Mono-IK-DP
CID 16129558
YU-Mono-KI-DP
CID 16129542
AS-Mono-NK-DP
CID 25162987
(5S)-5-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 28786488
N-((1S)-1-{[4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-3-methylbutyl)acetamide
CID 46992512
(4S)-4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-N-ethyl-L-prolinamide
CID 56707869
(4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethyl-L-prolinamide
CID 56715148
(4R)-4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-N-ethyl-L-prolinamide
CID 56720817
2-(4-Pentyltriazol-1-yl)acetamide
CID 70692869
KRAS inhibitor-11
CID 163196440

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56718609) is (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide is CCCCc1cn([C@H]2CN[C@H](C(=O)NC(C)C)C2)nn1.
What is the InChIKey of (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is BBESMIUWVWIHCX-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H25N5O/c1-4-5-6-11-9-19(18-17-11)12-7-13(15-8-12)14(20)16-10(2)3/h9-10,12-13,15H,4-8H2,1-3H3,(H,16,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-butyltriazol-1-yl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56718609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).