2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C18H23NO3 — CID 166224707

IUPAC2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC2CCCN(C(=O)C3CC3C(=O)O)C2)cc1
InChIInChI=1S/C18H23NO3/c1-12-4-6-13(7-5-12)9-14-3-2-8-19(11-14)17(20)15-10-16(15)18(21)22/h4-7,14-16H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyOVFRDORJXCOSJG-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.50
Rot. Bonds4

About 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 166224707) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID166224707
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC2CCCN(C(=O)C3CC3C(=O)O)C2)cc1
InChIInChI=1S/C18H23NO3/c1-12-4-6-13(7-5-12)9-14-3-2-8-19(11-14)17(20)15-10-16(15)18(21)22/h4-7,14-16H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyOVFRDORJXCOSJG-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 166224707) is 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1ccc(CC2CCCN(C(=O)C3CC3C(=O)O)C2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is OVFRDORJXCOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-4-6-13(7-5-12)9-14-3-2-8-19(11-14)17(20)15-10-16(15)18(21)22/h4-7,14-16H,2-3,8-11H2,1H3,(H,21,22).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166224707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).