tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane

C20H35NO3 — CID 145134010

IUPACtert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
SMILESC/C=C\C1=C(/C=C\C)C(C)N(C(=O)OC(C)(C)C)C(C)CO1.CC
InChIInChI=1S/C18H29NO3.C2H6/c1-8-10-15-14(4)19(17(20)22-18(5,6)7)13(3)12-21-16(15)11-9-2;1-2/h8-11,13-14H,12H2,1-7H3;1-2H3/b10-8-,11-9-;
InChIKeyXZMLXIRKHGDSLS-OCPUFSFLSA-N
MW337.50 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane

tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane (PubChem CID 145134010) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
PubChem CID145134010
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nametert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
SMILESC/C=C\C1=C(/C=C\C)C(C)N(C(=O)OC(C)(C)C)C(C)CO1.CC
InChIInChI=1S/C18H29NO3.C2H6/c1-8-10-15-14(4)19(17(20)22-18(5,6)7)13(3)12-21-16(15)11-9-2;1-2/h8-11,13-14H,12H2,1-7H3;1-2H3/b10-8-,11-9-;
InChIKeyXZMLXIRKHGDSLS-OCPUFSFLSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931717
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
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123141901
tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123432801
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
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 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976838
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate;ethane
CID 143976852
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976853
tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane (CID 145134010) is tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane is C/C=C\C1=C(/C=C\C)C(C)N(C(=O)OC(C)(C)C)C(C)CO1.CC.
What is the InChIKey of tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
The InChIKey is XZMLXIRKHGDSLS-OCPUFSFLSA-N. The full InChI is InChI=1S/C18H29NO3.C2H6/c1-8-10-15-14(4)19(17(20)22-18(5,6)7)13(3)12-21-16(15)11-9-2;1-2/h8-11,13-14H,12H2,1-7H3;1-2H3/b10-8-,11-9-;.
What are the key properties of tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane has a molecular weight of 337.50 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane is sourced from PubChem (CID 145134010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).