tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate

C14H22N2O4 — CID 10755338

IUPACtert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate
SMILESCCOc1noc2c1C(NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H22N2O4/c1-5-18-12-11-9(7-6-8-10(11)20-16-12)15-13(17)19-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,17)
InChIKeyTYWWWSROROEDKZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate

tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate (PubChem CID 10755338) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate
PubChem CID10755338
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate
SMILESCCOc1noc2c1C(NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H22N2O4/c1-5-18-12-11-9(7-6-8-10(11)20-16-12)15-13(17)19-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,17)
InChIKeyTYWWWSROROEDKZ-UHFFFAOYSA-N
XLogP2.98
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 10062304
tert-butyl N-[(1R)-3-(difluoromethylidene)cyclohexyl]carbamate
CID 171829556
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667
tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate
CID 139566496
5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 135397627
tert-butyl N-[(3Z)-3-ethylidene-2-methylidenecyclohexyl]carbamate
CID 118155899
ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate
CID 97299942
tert-butyl N-[(1S)-2-iminocyclohexyl]carbamate
CID 118130143
tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate
CID 167353380
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate (CID 10755338) is tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate is CCOc1noc2c1C(NC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate?
The InChIKey is TYWWWSROROEDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-18-12-11-9(7-6-8-10(11)20-16-12)15-13(17)19-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate?
tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate has a molecular weight of 282.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate is sourced from PubChem (CID 10755338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).