N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C19H31N3O3 — CID 91763945

IUPACN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C19H31N3O3/c1-13(2)8-11-25-18-9-10-24-12-17(18)20-19(23)7-6-16-14(3)21-22(5)15(16)4/h8,17-18H,6-7,9-12H2,1-5H3,(H,20,23)/t17-,18+/m1/s1
InChIKeyWFYOKHZPCOMETJ-MSOLQXFVSA-N
MW349.48 g/mol
LogP2.23
Rot. Bonds7

About N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 91763945) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID91763945
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C19H31N3O3/c1-13(2)8-11-25-18-9-10-24-12-17(18)20-19(23)7-6-16-14(3)21-22(5)15(16)4/h8,17-18H,6-7,9-12H2,1-5H3,(H,20,23)/t17-,18+/m1/s1
InChIKeyWFYOKHZPCOMETJ-MSOLQXFVSA-N
XLogP2.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.23
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)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91761513
N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 133266943
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91785336
N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 133267438
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-cyclopropyl-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;hydrochloride
CID 154898039
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-(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
3-imidazo[1,2-a]pyridin-2-yl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]propanamide
CID 91794310
N-[2-(aminomethyl)cyclopentyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119603106
6-ethyl-1,5-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxopyridine-3-carboxamide
CID 91781826

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 91763945) is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is WFYOKHZPCOMETJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-13(2)8-11-25-18-9-10-24-12-17(18)20-19(23)7-6-16-14(3)21-22(5)15(16)4/h8,17-18H,6-7,9-12H2,1-5H3,(H,20,23)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 349.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 91763945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).