(3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid

C15H20ClFN2O2 — CID 69059840

IUPAC(3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)N(Cc1ccc(F)cc1Cl)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C15H20ClFN2O2/c1-10(2)19(13-5-6-18(9-13)15(20)21)8-11-3-4-12(17)7-14(11)16/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeySTXIXBHDVNHXIJ-ZDUSSCGKSA-N
MW314.79 g/mol
LogP3.44
Rot. Bonds4

About (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid

(3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid (PubChem CID 69059840) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
PubChem CID69059840
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name(3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)N(Cc1ccc(F)cc1Cl)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C15H20ClFN2O2/c1-10(2)19(13-5-6-18(9-13)15(20)21)8-11-3-4-12(17)7-14(11)16/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeySTXIXBHDVNHXIJ-ZDUSSCGKSA-N
XLogP3.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 11623560
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 142021420
methyl 2-[(2-chloro-4-fluorophenyl)methyl-cyclopentylamino]acetate
CID 80709366
N-[1-[2-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311172
(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963737
[3-(dimethylamino)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79881812
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119320659

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid (CID 69059840) is (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid is CC(C)N(Cc1ccc(F)cc1Cl)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is STXIXBHDVNHXIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-10(2)19(13-5-6-18(9-13)15(20)21)8-11-3-4-12(17)7-14(11)16/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
(3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 314.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69059840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).