benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate

C19H19BrClN3O3 — CID 166167845

IUPACbenzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate
SMILESO=Cc1c(Cl)ncc(Br)c1N1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H19BrClN3O3/c20-16-10-22-18(21)15(11-25)17(16)24-8-6-14(7-9-24)23-19(26)27-12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,23,26)
InChIKeyFUDXBBMSUSGESS-UHFFFAOYSA-N
MW452.74 g/mol
LogP4.21
Rot. Bonds5

About benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate

benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 166167845) has the molecular formula C19H19BrClN3O3 and a molecular weight of 452.74 g/mol. Its IUPAC name is benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate
PubChem CID166167845
Molecular FormulaC19H19BrClN3O3
Molecular Weight452.74 g/mol
Exact Mass451.03
IUPAC Namebenzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate
SMILESO=Cc1c(Cl)ncc(Br)c1N1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H19BrClN3O3/c20-16-10-22-18(21)15(11-25)17(16)24-8-6-14(7-9-24)23-19(26)27-12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,23,26)
InChIKeyFUDXBBMSUSGESS-UHFFFAOYSA-N
XLogP4.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate
CID 175537830
benzyl N-[(1R,3R)-3-[(6-bromo-3-chloropyrazin-2-yl)methylcarbamoyl]cyclohexyl]carbamate
CID 168934582
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate (CID 166167845) is benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate is O=Cc1c(Cl)ncc(Br)c1N1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate?
The InChIKey is FUDXBBMSUSGESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O3/c20-16-10-22-18(21)15(11-25)17(16)24-8-6-14(7-9-24)23-19(26)27-12-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,23,26).
What are the key properties of benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate?
benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 452.74 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(5-bromo-2-chloro-3-formyl-4-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 166167845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).