1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H17ClFNO2 — CID 63148469

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)6-7-17(9-14)8-10-11(15)4-3-5-12(10)16/h3-5H,2,6-9H2,1H3,(H,18,19)
InChIKeyALRICQLMVKIFME-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.17
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63148469) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63148469
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)6-7-17(9-14)8-10-11(15)4-3-5-12(10)16/h3-5H,2,6-9H2,1H3,(H,18,19)
InChIKeyALRICQLMVKIFME-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691367
Ticlopidine-acetic acid
CID 53324400
Methyl 3-[2-(2-chlorophenyl)pyrrolidin-1-yl]propanoate
CID 72153769
(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 110203708
1-Benzyl-3-fluoropyrrolidine-3-carboxylic acid
CID 84028397
4-{[(2-Chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
CID 42935487
1-[2-Amino-1-(2-chloro-phenyl)-ethyl]-pyrrolidine-3-carboxylic acid
CID 44890920
1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146692
3-{2-[(2-Chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl}propanoic acid hydrochloride
CID 75371966
1-Benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
1-[(3-Chloro-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 24904578
(3R)-1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875750

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63148469) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is ALRICQLMVKIFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)6-7-17(9-14)8-10-11(15)4-3-5-12(10)16/h3-5H,2,6-9H2,1H3,(H,18,19).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).