(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid

C14H18FNO3 — CID 110838452

IUPAC(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9(16-7-3-4-12(16)14(17)18)10-5-6-13(19-2)11(15)8-10/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,18)/t9?,12-/m0/s1
InChIKeyXHQDOPJOWDWNHV-ACGXKRRESA-N
MW267.30 g/mol
LogP2.44
Rot. Bonds4

About (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 110838452) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID110838452
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9(16-7-3-4-12(16)14(17)18)10-5-6-13(19-2)11(15)8-10/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,18)/t9?,12-/m0/s1
InChIKeyXHQDOPJOWDWNHV-ACGXKRRESA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4298057
1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056516
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3880859
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid
CID 65069717
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3931904

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 110838452) is (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(C)N2CCC[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XHQDOPJOWDWNHV-ACGXKRRESA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(16-7-3-4-12(16)14(17)18)10-5-6-13(19-2)11(15)8-10/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,18)/t9?,12-/m0/s1.
What are the key properties of (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110838452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).