N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

C22H27N3O3 — CID 70735692

IUPACN-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(Cc3ccc(NC(C)=O)cc3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H27N3O3/c1-15(26)23-19-8-4-17(5-9-19)12-25-13-21(22(14-25)24-16(2)27)18-6-10-20(28-3)11-7-18/h4-11,21-22H,12-14H2,1-3H3,(H,23,26)(H,24,27)/t21-,22+/m0/s1
InChIKeyFGPXMWBXKJSMNJ-FCHUYYIVSA-N
MW381.48 g/mol
LogP2.76
Rot. Bonds6

About N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70735692) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70735692
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(Cc3ccc(NC(C)=O)cc3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H27N3O3/c1-15(26)23-19-8-4-17(5-9-19)12-25-13-21(22(14-25)24-16(2)27)18-6-10-20(28-3)11-7-18/h4-11,21-22H,12-14H2,1-3H3,(H,23,26)(H,24,27)/t21-,22+/m0/s1
InChIKeyFGPXMWBXKJSMNJ-FCHUYYIVSA-N
XLogP2.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
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-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70719516
N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70748948
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]acetamide
CID 70735635
2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 138525291
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 78084193
1-[(4-methoxyphenyl)methyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]urea
CID 170288394
1-(4-chlorophenyl)-3-[(4R)-1-[(5-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 139475514
1-(4-chlorophenyl)-3-[1-[(5-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 139468150
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide
CID 72839406

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide (CID 70735692) is N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(Cc3ccc(NC(C)=O)cc3)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is FGPXMWBXKJSMNJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(26)23-19-8-4-17(5-9-19)12-25-13-21(22(14-25)24-16(2)27)18-6-10-20(28-3)11-7-18/h4-11,21-22H,12-14H2,1-3H3,(H,23,26)(H,24,27)/t21-,22+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70735692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).