5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

C13H18N2O5 — CID 135397627

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)19-12(18)14-7-4-5-9-8(6-7)10(11(16)17)15-20-9/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyKRHCFWZVHSCXDC-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.75
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 135397627) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID135397627
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)19-12(18)14-7-4-5-9-8(6-7)10(11(16)17)15-20-9/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyKRHCFWZVHSCXDC-UHFFFAOYSA-N
XLogP1.75
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid with MolForge

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Related Compounds

(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 124512583
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
CID 175325953
tert-butyl N-(3-ethylidenecyclopentyl)carbamate
CID 174757466
tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
CID 158695035
(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 146278847
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-(6-methylidenepiperidin-3-yl)carbamate
CID 134551040
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848
tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
CID 68757924
N-cyclopentyl-5-(1,3-oxazole-4-carbonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871769
5-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871324

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (CID 135397627) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is CC(C)(C)OC(=O)NC1CCc2onc(C(=O)O)c2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is KRHCFWZVHSCXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)19-12(18)14-7-4-5-9-8(6-7)10(11(16)17)15-20-9/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 135397627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).