1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H16Cl2FNO2 — CID 154750840

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1CCc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO2.ClH/c14-10-3-1-4-11(15)9(10)6-8-16-7-2-5-12(16)13(17)18;/h1,3-4,12H,2,5-8H2,(H,17,18);1H
InChIKeyQIKKCISXXSIGQB-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.99
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 154750840) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID154750840
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1CCc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO2.ClH/c14-10-3-1-4-11(15)9(10)6-8-16-7-2-5-12(16)13(17)18;/h1,3-4,12H,2,5-8H2,(H,17,18);1H
InChIKeyQIKKCISXXSIGQB-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024
(2R)-1-[3-(2,6-dichlorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122038353
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909139
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441149
(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99623401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 154750840) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1CCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is QIKKCISXXSIGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2.ClH/c14-10-3-1-4-11(15)9(10)6-8-16-7-2-5-12(16)13(17)18;/h1,3-4,12H,2,5-8H2,(H,17,18);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 308.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 154750840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).