benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate

C19H19BrN2O3 — CID 23627077

IUPACbenzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate
SMILESO=C(c1ccc(Br)cn1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H19BrN2O3/c20-16-6-7-17(21-12-16)18(23)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2
InChIKeyDATNBOAKDTZHEM-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.08
Rot. Bonds4

About benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate

benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate (PubChem CID 23627077) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate
PubChem CID23627077
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Namebenzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate
SMILESO=C(c1ccc(Br)cn1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H19BrN2O3/c20-16-6-7-17(21-12-16)18(23)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2
InChIKeyDATNBOAKDTZHEM-UHFFFAOYSA-N
XLogP4.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 71145589
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-(1H-indole-3-carbonyl)piperidine-1-carboxylate
CID 110643516
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate (CID 23627077) is benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate is O=C(c1ccc(Br)cn1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate?
The InChIKey is DATNBOAKDTZHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-16-6-7-17(21-12-16)18(23)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2.
What are the key properties of benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate?
benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate has a molecular weight of 403.28 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 23627077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).