(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H17Cl2NO3 — CID 167816033

IUPAC(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3.ClH/c14-10-3-1-4-11(9-10)18-8-7-15-6-2-5-12(15)13(16)17;/h1,3-4,9,12H,2,5-8H2,(H,16,17);1H/t12-;/m0./s1
InChIKeyISFORGBDDWHNOX-YDALLXLXSA-N
MW306.19 g/mol
LogP2.69
Rot. Bonds5

About (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 167816033) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID167816033
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3.ClH/c14-10-3-1-4-11(9-10)18-8-7-15-6-2-5-12(15)13(16)17;/h1,3-4,9,12H,2,5-8H2,(H,16,17);1H/t12-;/m0./s1
InChIKeyISFORGBDDWHNOX-YDALLXLXSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 69010220
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895378
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-2-carboxylic acid
CID 82224165
1-[1-[2-(3-chlorophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490255
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 167816033) is (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ISFORGBDDWHNOX-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16ClNO3.ClH/c14-10-3-1-4-11(9-10)18-8-7-15-6-2-5-12(15)13(16)17;/h1,3-4,9,12H,2,5-8H2,(H,16,17);1H/t12-;/m0./s1.
What are the key properties of (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 306.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 167816033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).