(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid

C16H18ClNO2 — CID 115560761

IUPAC(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1N1CC2CCCC2C1
InChIInChI=1S/C16H18ClNO2/c17-14-5-2-6-15(13(14)7-8-16(19)20)18-9-11-3-1-4-12(11)10-18/h2,5-8,11-12H,1,3-4,9-10H2,(H,19,20)/b8-7+
InChIKeyQKYZUAGGMXVHJD-BQYQJAHWSA-N
MW291.78 g/mol
LogP3.67
Rot. Bonds3

About (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid

(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid (PubChem CID 115560761) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
PubChem CID115560761
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1N1CC2CCCC2C1
InChIInChI=1S/C16H18ClNO2/c17-14-5-2-6-15(13(14)7-8-16(19)20)18-9-11-3-1-4-12(11)10-18/h2,5-8,11-12H,1,3-4,9-10H2,(H,19,20)/b8-7+
InChIKeyQKYZUAGGMXVHJD-BQYQJAHWSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid (CID 115560761) is (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1N1CC2CCCC2C1.
What is the InChIKey of (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid?
The InChIKey is QKYZUAGGMXVHJD-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-5-2-6-15(13(14)7-8-16(19)20)18-9-11-3-1-4-12(11)10-18/h2,5-8,11-12H,1,3-4,9-10H2,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid has a molecular weight of 291.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).