N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide

C17H27N3O3 — CID 133267438

IUPACN-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)CCn1ccc(C)n1
InChIInChI=1S/C17H27N3O3/c1-13(2)6-11-23-16-7-10-22-12-15(16)18-17(21)5-9-20-8-4-14(3)19-20/h4,6,8,15-16H,5,7,9-12H2,1-3H3,(H,18,21)/t15-,16+/m0/s1
InChIKeyCKWYJNFRLKKPEW-JKSUJKDBSA-N
MW321.42 g/mol
LogP1.84
Rot. Bonds7

About N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide

N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 133267438) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID133267438
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC NameN-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)CCn1ccc(C)n1
InChIInChI=1S/C17H27N3O3/c1-13(2)6-11-23-16-7-10-22-12-15(16)18-17(21)5-9-20-8-4-14(3)19-20/h4,6,8,15-16H,5,7,9-12H2,1-3H3,(H,18,21)/t15-,16+/m0/s1
InChIKeyCKWYJNFRLKKPEW-JKSUJKDBSA-N
XLogP1.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 133266943
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91763945
2-imidazol-1-yl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133266485
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 91789474
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
CID 91795862
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91761513
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133264846
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91793058
2-(2,4-dimethoxyphenyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91793943
N-cyclopentyl-3-(3-methylpyrazol-1-yl)propanamide
CID 19555712
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide (CID 133267438) is N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide is CC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)CCn1ccc(C)n1.
What is the InChIKey of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is CKWYJNFRLKKPEW-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13(2)6-11-23-16-7-10-22-12-15(16)18-17(21)5-9-20-8-4-14(3)19-20/h4,6,8,15-16H,5,7,9-12H2,1-3H3,(H,18,21)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide?
N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 321.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 133267438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).