methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate

C17H21NO3 — CID 71801595

IUPACmethyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)15-6-2-12(3-7-15)13-8-10-18(11-9-13)16(19)14-4-5-14/h2-3,6-7,13-14H,4-5,8-11H2,1H3
InChIKeySDNPIQUVBKCUGC-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate

methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate (PubChem CID 71801595) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate
PubChem CID71801595
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)15-6-2-12(3-7-15)13-8-10-18(11-9-13)16(19)14-4-5-14/h2-3,6-7,13-14H,4-5,8-11H2,1H3
InChIKeySDNPIQUVBKCUGC-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate (CID 71801595) is methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate?
The InChIKey is SDNPIQUVBKCUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-17(20)15-6-2-12(3-7-15)13-8-10-18(11-9-13)16(19)14-4-5-14/h2-3,6-7,13-14H,4-5,8-11H2,1H3.
What are the key properties of methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate?
methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzoate is sourced from PubChem (CID 71801595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).