tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane

C20H39NO3 — CID 145470364

IUPACtert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1
InChIInChI=1S/C14H21NO3.3C2H6/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15;3*1-2/h6-7H,4-5,8-10H2,1-3H3;3*1-2H3
InChIKeyUJLKMHBPDIDHPW-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.94
Rot. Bonds

About tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane

tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane (PubChem CID 145470364) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
PubChem CID145470364
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Nametert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1
InChIInChI=1S/C14H21NO3.3C2H6/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15;3*1-2/h6-7H,4-5,8-10H2,1-3H3;3*1-2H3
InChIKeyUJLKMHBPDIDHPW-UHFFFAOYSA-N
XLogP5.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931828
4-O-tert-butyl 8-O-ethyl (5S)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate
CID 122438277
4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate
CID 122440054
Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl (2Z,9Z)-13-ethyl-10-methyl-16-oxa-6,13-diazatricyclo[10.4.1.03,9]heptadeca-1(17),2,9-triene-6-carboxylate
CID 144249146
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134105
tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145208779
strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide
CID 145470366
tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470374
tert-butyl (6Z,7E)-7-ethylidene-6-prop-2-enylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane (CID 145470364) is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane is CC.CC.CC.CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1.
What is the InChIKey of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
The InChIKey is UJLKMHBPDIDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.3C2H6/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15;3*1-2/h6-7H,4-5,8-10H2,1-3H3;3*1-2H3.
What are the key properties of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane?
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane has a molecular weight of 341.54 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane is sourced from PubChem (CID 145470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).