1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate

C15H20ClNO2 — CID 5094446

IUPAC1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
SMILESCC(CN1CCCCC1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-12(11-17-8-3-2-4-9-17)19-15(18)13-6-5-7-14(16)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3
InChIKeyQCNOWCQRHCKIHS-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.37
Rot. Bonds4

About 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate

1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate (PubChem CID 5094446) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate.

Molecular Properties

Compound Name1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
PubChem CID5094446
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
SMILESCC(CN1CCCCC1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-12(11-17-8-3-2-4-9-17)19-15(18)13-6-5-7-14(16)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3
InChIKeyQCNOWCQRHCKIHS-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
CID 3152962
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate
CID 71391258
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
1-piperidin-1-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2911466
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 3-fluorobenzoate
CID 755779
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate?
The IUPAC name of 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate (CID 5094446) is 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate.
What is the SMILES notation for 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate?
The canonical SMILES for 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate is CC(CN1CCCCC1)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate?
The InChIKey is QCNOWCQRHCKIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-12(11-17-8-3-2-4-9-17)19-15(18)13-6-5-7-14(16)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3.
What are the key properties of 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate?
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate has a molecular weight of 281.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate is sourced from PubChem (CID 5094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).