benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate

C14H14N2O3 — CID 101164836

IUPACbenzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate
SMILES[2H]C1C=CN(C(=O)OCc2ccccc2)C=C1C(N)=O
InChIInChI=1S/C14H14N2O3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-6,8-9H,7,10H2,(H2,15,17)/i7D
InChIKeyKPCSBKVMSNNEQI-WHRKIXHSSA-N
MW259.28 g/mol
LogP1.91
Rot. Bonds3

About benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate

benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate (PubChem CID 101164836) has the molecular formula C14H14N2O3 and a molecular weight of 259.28 g/mol. Its IUPAC name is benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate
PubChem CID101164836
Molecular FormulaC14H14N2O3
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Namebenzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate
SMILES[2H]C1C=CN(C(=O)OCc2ccccc2)C=C1C(N)=O
InChIInChI=1S/C14H14N2O3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-6,8-9H,7,10H2,(H2,15,17)/i7D
InChIKeyKPCSBKVMSNNEQI-WHRKIXHSSA-N
XLogP1.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 140983848
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benzyl aziridine-1-carboxylate;silane
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benzyl 2H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90022529
benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 15637681
benzyl piperidine-1-carboxylate
CID 158057698
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl 2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130152760

Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate?
The IUPAC name of benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate (CID 101164836) is benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate is [2H]C1C=CN(C(=O)OCc2ccccc2)C=C1C(N)=O.
What is the InChIKey of benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate?
The InChIKey is KPCSBKVMSNNEQI-WHRKIXHSSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-6,8-9H,7,10H2,(H2,15,17)/i7D.
What are the key properties of benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate?
benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate has a molecular weight of 259.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-carbamoyl-4-deuterio-4H-pyridine-1-carboxylate is sourced from PubChem (CID 101164836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).