tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate

C18H23NO4 — CID 171489343

IUPACtert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate
SMILESCOc1ccccc1C1CC(=O)C=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-13-9-12(10-14(20)11-13)15-7-5-6-8-16(15)22-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,21)
InChIKeyJECATONSBXWBGR-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate

tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate (PubChem CID 171489343) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate
PubChem CID171489343
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate
SMILESCOc1ccccc1C1CC(=O)C=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-13-9-12(10-14(20)11-13)15-7-5-6-8-16(15)22-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,21)
InChIKeyJECATONSBXWBGR-UHFFFAOYSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate
CID 134109694
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
tert-butyl N-[3-[[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]amino]-3-oxopropyl]carbamate
CID 95331057
tert-butyl N-[3-[[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]amino]-3-oxopropyl]carbamate
CID 95331056
tert-butyl N-[2-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 84815022
tert-butyl N-[4-[2-(2-methoxyanilino)-2-oxoethyl]phenyl]carbamate
CID 46556125
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
tert-butyl N-[6-(2-methoxyanilino)-3-pyridinyl]carbamate
CID 113019334
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl N-(2-iodo-3-methoxyphenyl)carbamate
CID 10760197
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate (CID 171489343) is tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate is COc1ccccc1C1CC(=O)C=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate?
The InChIKey is JECATONSBXWBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-13-9-12(10-14(20)11-13)15-7-5-6-8-16(15)22-4/h5-8,11-12H,9-10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate?
tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate is sourced from PubChem (CID 171489343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).