N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide

C17H28N6O2 — CID 124619431

IUPACN-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide
SMILESCC(C)(C)N1C[C@@H](NC(=O)N2CCC(Cn3cncn3)CC2)CC1=O
InChIInChI=1S/C17H28N6O2/c1-17(2,3)23-10-14(8-15(23)24)20-16(25)21-6-4-13(5-7-21)9-22-12-18-11-19-22/h11-14H,4-10H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeyCBVWWNSAPYXJDS-AWEZNQCLSA-N
MW348.45 g/mol
LogP1.10
Rot. Bonds3

About N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide

N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide (PubChem CID 124619431) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide
PubChem CID124619431
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC NameN-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide
SMILESCC(C)(C)N1C[C@@H](NC(=O)N2CCC(Cn3cncn3)CC2)CC1=O
InChIInChI=1S/C17H28N6O2/c1-17(2,3)23-10-14(8-15(23)24)20-16(25)21-6-4-13(5-7-21)9-22-12-18-11-19-22/h11-14H,4-10H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeyCBVWWNSAPYXJDS-AWEZNQCLSA-N
XLogP1.10
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-4-imidazol-1-ylpiperidine-1-carboxamide
CID 71976424
(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 96538404
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(methylamino)acetamide
CID 83632195
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
(4-ethyl-2-hydroxyphenyl)-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 122139181
(4R)-1-tert-butyl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97126858
3-[1-[(3R)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-N-cyclopropylpropanamide
CID 42508719
(3R)-N-(4-acetylphenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide
CID 97340797
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
4-amino-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)butanamide
CID 119343413
1-[(4-methylcyclohexyl)methyl]-1,2,4-triazole
CID 130166985

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide (CID 124619431) is N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide is CC(C)(C)N1C[C@@H](NC(=O)N2CCC(Cn3cncn3)CC2)CC1=O.
What is the InChIKey of N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide?
The InChIKey is CBVWWNSAPYXJDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-17(2,3)23-10-14(8-15(23)24)20-16(25)21-6-4-13(5-7-21)9-22-12-18-11-19-22/h11-14H,4-10H2,1-3H3,(H,20,25)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide?
N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 124619431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).