ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate

C18H24N2O5 — CID 51087398

IUPACethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)c2oc3c(c2C)C(=O)CCC3)C1
InChIInChI=1S/C18H24N2O5/c1-3-24-18(23)19-12-6-5-9-20(10-12)17(22)16-11(2)15-13(21)7-4-8-14(15)25-16/h12H,3-10H2,1-2H3,(H,19,23)
InChIKeyTXBLFPUWWWQYPP-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.46
Rot. Bonds3

About ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate

ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate (PubChem CID 51087398) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
PubChem CID51087398
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)c2oc3c(c2C)C(=O)CCC3)C1
InChIInChI=1S/C18H24N2O5/c1-3-24-18(23)19-12-6-5-9-20(10-12)17(22)16-11(2)15-13(21)7-4-8-14(15)25-16/h12H,3-10H2,1-2H3,(H,19,23)
InChIKeyTXBLFPUWWWQYPP-UHFFFAOYSA-N
XLogP2.46
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate with MolForge

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Related Compounds

2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
ethyl N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162609
ethyl N-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]carbamate
CID 75417290
3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 120997751
ethyl N-[1-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]carbamate
CID 62083190
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120810034
3-methyl-2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 120997750
2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 154750123
ethyl N-[1-(3-aminopropanoyl)piperidin-3-yl]carbamate
CID 54873265
ethyl N-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]carbamate
CID 54873299
ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate
CID 107904566
ethyl N-[1-(2-chloropropanoyl)piperidin-3-yl]carbamate
CID 54876025

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate (CID 51087398) is ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(C(=O)c2oc3c(c2C)C(=O)CCC3)C1.
What is the InChIKey of ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate?
The InChIKey is TXBLFPUWWWQYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-24-18(23)19-12-6-5-9-20(10-12)17(22)16-11(2)15-13(21)7-4-8-14(15)25-16/h12H,3-10H2,1-2H3,(H,19,23).
What are the key properties of ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate?
ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 51087398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).