benzyl 4-bromo-2-piperidin-1-ylbenzoate

C19H20BrNO2 — CID 155908751

IUPACbenzyl 4-bromo-2-piperidin-1-ylbenzoate
SMILESO=C(OCc1ccccc1)c1ccc(Br)cc1N1CCCCC1
InChIInChI=1S/C19H20BrNO2/c20-16-9-10-17(18(13-16)21-11-5-2-6-12-21)19(22)23-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeySSSYYPMHGAEWNF-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.80
Rot. Bonds4

About benzyl 4-bromo-2-piperidin-1-ylbenzoate

benzyl 4-bromo-2-piperidin-1-ylbenzoate (PubChem CID 155908751) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is benzyl 4-bromo-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-piperidin-1-ylbenzoate
PubChem CID155908751
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Namebenzyl 4-bromo-2-piperidin-1-ylbenzoate
SMILESO=C(OCc1ccccc1)c1ccc(Br)cc1N1CCCCC1
InChIInChI=1S/C19H20BrNO2/c20-16-9-10-17(18(13-16)21-11-5-2-6-12-21)19(22)23-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeySSSYYPMHGAEWNF-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 4-bromobenzoate
CID 603177
benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
benzyl piperidine-1-carboxylate
CID 158057698
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
CID 21477100

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-piperidin-1-ylbenzoate?
The IUPAC name of benzyl 4-bromo-2-piperidin-1-ylbenzoate (CID 155908751) is benzyl 4-bromo-2-piperidin-1-ylbenzoate.
What is the SMILES notation for benzyl 4-bromo-2-piperidin-1-ylbenzoate?
The canonical SMILES for benzyl 4-bromo-2-piperidin-1-ylbenzoate is O=C(OCc1ccccc1)c1ccc(Br)cc1N1CCCCC1.
What is the InChIKey of benzyl 4-bromo-2-piperidin-1-ylbenzoate?
The InChIKey is SSSYYPMHGAEWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO2/c20-16-9-10-17(18(13-16)21-11-5-2-6-12-21)19(22)23-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of benzyl 4-bromo-2-piperidin-1-ylbenzoate?
benzyl 4-bromo-2-piperidin-1-ylbenzoate has a molecular weight of 374.28 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 155908751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).