2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H20ClNO3 — CID 102895378

IUPAC2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CCOc1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c17-12-4-2-5-13(9-12)21-8-7-18-10-11-3-1-6-14(11)15(18)16(19)20/h2,4-5,9,11,14-15H,1,3,6-8,10H2,(H,19,20)
InChIKeyVXSFGOHORRWQQA-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895378) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895378
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CCOc1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c17-12-4-2-5-13(9-12)21-8-7-18-10-11-3-1-6-14(11)15(18)16(19)20/h2,4-5,9,11,14-15H,1,3,6-8,10H2,(H,19,20)
InChIKeyVXSFGOHORRWQQA-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469043
2-(6-hydroxyhexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107704686
2-[3-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 64814516
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-[2-(3-chlorophenoxy)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66052241
ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
CID 27186879
2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895250
[1-[3-(3-chlorophenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442585
1-[1-[2-(3-chlorophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490255
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895378) is 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1CCOc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is VXSFGOHORRWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-12-4-2-5-13(9-12)21-8-7-18-10-11-3-1-6-14(11)15(18)16(19)20/h2,4-5,9,11,14-15H,1,3,6-8,10H2,(H,19,20).
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).