2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide

C19H21ClFN3O — CID 120758870

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESNC[C@@H]1CN(CC(=O)Nc2ccc(F)cc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21ClFN3O/c20-17-8-15(21)6-7-18(17)23-19(25)12-24-10-14(9-22)16(11-24)13-4-2-1-3-5-13/h1-8,14,16H,9-12,22H2,(H,23,25)/t14-,16+/m1/s1
InChIKeyCHHFANYYPITKRZ-ZBFHGGJFSA-N
MW361.85 g/mol
LogP3.09
Rot. Bonds5

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 120758870) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
PubChem CID120758870
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESNC[C@@H]1CN(CC(=O)Nc2ccc(F)cc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21ClFN3O/c20-17-8-15(21)6-7-18(17)23-19(25)12-24-10-14(9-22)16(11-24)13-4-2-1-3-5-13/h1-8,14,16H,9-12,22H2,(H,23,25)/t14-,16+/m1/s1
InChIKeyCHHFANYYPITKRZ-ZBFHGGJFSA-N
XLogP3.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 120758869
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 120759607
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 120759601
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 120759742
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 120760035
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 120759578
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2-chloro-4-fluorophenyl)acetamide
CID 60972510
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]acetamide;hydrochloride
CID 120759972
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 120759324
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 120759094
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 120760123

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide (CID 120758870) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide is NC[C@@H]1CN(CC(=O)Nc2ccc(F)cc2Cl)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is CHHFANYYPITKRZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c20-17-8-15(21)6-7-18(17)23-19(25)12-24-10-14(9-22)16(11-24)13-4-2-1-3-5-13/h1-8,14,16H,9-12,22H2,(H,23,25)/t14-,16+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 361.85 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 120758870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).