3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid

C12H13ClF2N2O2 — CID 175546859

IUPAC3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESNC1C(Cc2cccc(Cl)c2)N(C(=O)O)CC1(F)F
InChIInChI=1S/C12H13ClF2N2O2/c13-8-3-1-2-7(4-8)5-9-10(16)12(14,15)6-17(9)11(18)19/h1-4,9-10H,5-6,16H2,(H,18,19)
InChIKeyAYSYTEDPOWIUPT-UHFFFAOYSA-N
MW290.70 g/mol
LogP2.21
Rot. Bonds2

About 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid

3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 175546859) has the molecular formula C12H13ClF2N2O2 and a molecular weight of 290.70 g/mol. Its IUPAC name is 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID175546859
Molecular FormulaC12H13ClF2N2O2
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Name3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESNC1C(Cc2cccc(Cl)c2)N(C(=O)O)CC1(F)F
InChIInChI=1S/C12H13ClF2N2O2/c13-8-3-1-2-7(4-8)5-9-10(16)12(14,15)6-17(9)11(18)19/h1-4,9-10H,5-6,16H2,(H,18,19)
InChIKeyAYSYTEDPOWIUPT-UHFFFAOYSA-N
XLogP2.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methyl]cyclobutan-1-amine
CID 142422934
1-[(4R)-4-benzyl-1,3-oxazolidin-3-yl]-2-(3-chlorophenyl)ethanone
CID 141321769
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
3-[(3-chlorophenyl)methyl]oxetane
CID 129453186
4-[(3-chlorophenyl)methyl]-3,3-difluoropiperidine
CID 84705382
3-[(3-chlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 118991788
5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112574745
1-[(3R)-3-[(3-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-methoxyethanone
CID 124951514
2-[(3-chlorophenyl)methyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 175726800
tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 88921967
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one
CID 120818145

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid (CID 175546859) is 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid is NC1C(Cc2cccc(Cl)c2)N(C(=O)O)CC1(F)F.
What is the InChIKey of 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is AYSYTEDPOWIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2/c13-8-3-1-2-7(4-8)5-9-10(16)12(14,15)6-17(9)11(18)19/h1-4,9-10H,5-6,16H2,(H,18,19).
What are the key properties of 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 290.70 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175546859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).