1-piperidin-1-ylpropan-2-yl 2-bromobenzoate

C15H20BrNO2 — CID 2912544

IUPAC1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
SMILESCC(CN1CCCCC1)OC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrNO2/c1-12(11-17-9-5-2-6-10-17)19-15(18)13-7-3-4-8-14(13)16/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyUTIXDPQFCFTCCB-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.48
Rot. Bonds4

About 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate

1-piperidin-1-ylpropan-2-yl 2-bromobenzoate (PubChem CID 2912544) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate.

Molecular Properties

Compound Name1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
PubChem CID2912544
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
SMILESCC(CN1CCCCC1)OC(=O)c1ccccc1Br
InChIInChI=1S/C15H20BrNO2/c1-12(11-17-9-5-2-6-10-17)19-15(18)13-7-3-4-8-14(13)16/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyUTIXDPQFCFTCCB-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
CID 7066422
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
1-morpholin-4-ylpropan-2-yl 2-methylbenzoate chloride
CID 53347672
[(2R)-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]propan-2-yl] 2,3-dichlorobenzoate
CID 95338828
[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium
CID 2430585

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate?
The IUPAC name of 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate (CID 2912544) is 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate.
What is the SMILES notation for 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate?
The canonical SMILES for 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate is CC(CN1CCCCC1)OC(=O)c1ccccc1Br.
What is the InChIKey of 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate?
The InChIKey is UTIXDPQFCFTCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-12(11-17-9-5-2-6-10-17)19-15(18)13-7-3-4-8-14(13)16/h3-4,7-8,12H,2,5-6,9-11H2,1H3.
What are the key properties of 1-piperidin-1-ylpropan-2-yl 2-bromobenzoate?
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate has a molecular weight of 326.23 g/mol, XLogP of 3.48, 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 2-bromobenzoate is sourced from PubChem (CID 2912544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).