N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C21H27N3O3 — CID 70776145

IUPACN-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)CCc2c(C)noc2C)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-5-7-17(8-6-13)19-11-24(12-20(19)22-16(4)25)21(26)10-9-18-14(2)23-27-15(18)3/h5-8,19-20H,9-12H2,1-4H3,(H,22,25)/t19-,20+/m0/s1
InChIKeyKBTWJXVFNIXOLK-VQTJNVASSA-N
MW369.47 g/mol
LogP2.66
Rot. Bonds5

About N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70776145) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70776145
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)CCc2c(C)noc2C)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-5-7-17(8-6-13)19-11-24(12-20(19)22-16(4)25)21(26)10-9-18-14(2)23-27-15(18)3/h5-8,19-20H,9-12H2,1-4H3,(H,22,25)/t19-,20+/m0/s1
InChIKeyKBTWJXVFNIXOLK-VQTJNVASSA-N
XLogP2.66
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70735467
N-[(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 72874463
N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70711883
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 70739524
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
N-[1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 78086979
N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl]acetamide
CID 72876110
(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70756589
(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 71707666
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 70776145) is N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(C(=O)CCc2c(C)noc2C)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is KBTWJXVFNIXOLK-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-5-7-17(8-6-13)19-11-24(12-20(19)22-16(4)25)21(26)10-9-18-14(2)23-27-15(18)3/h5-8,19-20H,9-12H2,1-4H3,(H,22,25)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70776145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).