2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

C20H24ClN3O3 — CID 120760515

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(OC)cc1Cl
InChIInChI=1S/C20H24ClN3O3/c1-26-18-9-17(19(27-2)8-15(18)21)23-20(25)12-24-10-14(16(22)11-24)13-6-4-3-5-7-13/h3-9,14,16H,10-12,22H2,1-2H3,(H,23,25)/t14-,16+/m0/s1
InChIKeyVSPVMASFNXOING-GOEBONIOSA-N
MW389.88 g/mol
LogP2.72
Rot. Bonds6

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (PubChem CID 120760515) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
PubChem CID120760515
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(OC)cc1Cl
InChIInChI=1S/C20H24ClN3O3/c1-26-18-9-17(19(27-2)8-15(18)21)23-20(25)12-24-10-14(16(22)11-24)13-6-4-3-5-7-13/h3-9,14,16H,10-12,22H2,1-2H3,(H,23,25)/t14-,16+/m0/s1
InChIKeyVSPVMASFNXOING-GOEBONIOSA-N
XLogP2.72
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 120760615
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 120761039
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 120761345
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide;hydrochloride
CID 120762166
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 120761700
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-bromophenyl)acetamide;hydrochloride
CID 120760737
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4-diethoxyphenyl)acetamide
CID 120761601
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 120761521

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (CID 120760515) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(OC)cc1Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The InChIKey is VSPVMASFNXOING-GOEBONIOSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-26-18-9-17(19(27-2)8-15(18)21)23-20(25)12-24-10-14(16(22)11-24)13-6-4-3-5-7-13/h3-9,14,16H,10-12,22H2,1-2H3,(H,23,25)/t14-,16+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide has a molecular weight of 389.88 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 120760515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).