5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid

C15H19NO6 — CID 22341898

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
SMILESCCC(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H19NO6/c1-5-12(17)21-11-7-6-9(8-10(11)13(18)19)16-14(20)22-15(2,3)4/h6-8H,5H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyZBGIBCPBBVXCPI-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.05
Rot. Bonds4

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid (PubChem CID 22341898) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
PubChem CID22341898
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
SMILESCCC(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H19NO6/c1-5-12(17)21-11-7-6-9(8-10(11)13(18)19)16-14(20)22-15(2,3)4/h6-8H,5H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyZBGIBCPBBVXCPI-UHFFFAOYSA-N
XLogP3.05
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybenzoic acid
CID 90152282
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 69143692
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
CID 139740995
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[3-methoxy-4-(2-oxobutyl)phenyl]carbamate
CID 174313293
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid (CID 22341898) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid is CCC(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid?
The InChIKey is ZBGIBCPBBVXCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-5-12(17)21-11-7-6-9(8-10(11)13(18)19)16-14(20)22-15(2,3)4/h6-8H,5H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.05, 4 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]-2-propanoyloxybenzoic acid is sourced from PubChem (CID 22341898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).