N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

C21H28N2O3 — CID 70751647

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)C3CCOCC3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C21H28N2O3/c1-14-2-4-15(5-3-14)18-12-23(21(25)17-8-10-26-11-9-17)13-19(18)22-20(24)16-6-7-16/h2-5,16-19H,6-13H2,1H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyPXKWELHTGYPSRA-RBUKOAKNSA-N
MW356.47 g/mol
LogP2.24
Rot. Bonds4

About N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 70751647) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID70751647
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)C3CCOCC3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C21H28N2O3/c1-14-2-4-15(5-3-14)18-12-23(21(25)17-8-10-26-11-9-17)13-19(18)22-20(24)16-6-7-16/h2-5,16-19H,6-13H2,1H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyPXKWELHTGYPSRA-RBUKOAKNSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70732368
N-[(3S,4R)-4-(4-methylphenyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70704487
N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70783659
N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]oxane-4-carboxamide
CID 95964708
N-[(3S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70718143
N-[(3S,4R)-4-(4-methylphenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70768592
N-[(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70735174
cyclohexyl-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 70785544
(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
N-[(3S,4R)-4-(4-methylphenyl)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]acetamide
CID 70730888
[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 123667986
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 70751647) is N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1ccc([C@@H]2CN(C(=O)C3CCOCC3)C[C@H]2NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is PXKWELHTGYPSRA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-2-4-15(5-3-14)18-12-23(21(25)17-8-10-26-11-9-17)13-19(18)22-20(24)16-6-7-16/h2-5,16-19H,6-13H2,1H3,(H,22,24)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 70751647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).