propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate

C16H21NO3 — CID 82342755

IUPACpropan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CN2CCC(=O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-12(2)20-16(19)14-5-3-4-13(10-14)11-17-8-6-15(18)7-9-17/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyBHUYBWZCDOBZFT-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds4

About propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate

propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate (PubChem CID 82342755) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate
PubChem CID82342755
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namepropan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1cccc(CN2CCC(=O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-12(2)20-16(19)14-5-3-4-13(10-14)11-17-8-6-15(18)7-9-17/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyBHUYBWZCDOBZFT-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-oxopiperidin-1-yl)methyl]benzohydrazide
CID 63573220
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate (CID 82342755) is propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate is CC(C)OC(=O)c1cccc(CN2CCC(=O)CC2)c1.
What is the InChIKey of propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate?
The InChIKey is BHUYBWZCDOBZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)20-16(19)14-5-3-4-13(10-14)11-17-8-6-15(18)7-9-17/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate?
propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 82342755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).