(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

C16H20ClNO2 — CID 114858573

IUPAC(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(C)C1CCCN1c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C16H20ClNO2/c1-11(2)14-4-3-9-18(14)15-7-6-13(17)10-12(15)5-8-16(19)20/h5-8,10-11,14H,3-4,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyAASWIPAAQDOJBO-VMPITWQZSA-N
MW293.79 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858573) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858573
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(C)C1CCCN1c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C16H20ClNO2/c1-11(2)14-4-3-9-18(14)15-7-6-13(17)10-12(15)5-8-16(19)20/h5-8,10-11,14H,3-4,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyAASWIPAAQDOJBO-VMPITWQZSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.06
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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Related Compounds

(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884967
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858439
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
CID 114858237
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582
5-chloro-2-(2,3-dimethylpiperidin-1-yl)benzaldehyde
CID 114844232
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
CID 60973467
(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858419
(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858153
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 114858573) is (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is CC(C)C1CCCN1c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is AASWIPAAQDOJBO-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-11(2)14-4-3-9-18(14)15-7-6-13(17)10-12(15)5-8-16(19)20/h5-8,10-11,14H,3-4,9H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).