4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate

C17H22NO6- — CID 140856684

IUPAC4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H23NO6/c1-4-17(2,3)15(21)23-10-9-18-16(22)24-11-12-5-7-13(8-6-12)14(19)20/h5-8H,4,9-11H2,1-3H3,(H,18,22)(H,19,20)/p-1
InChIKeyRQSBAPUQCPMIQO-UHFFFAOYSA-M
MW336.36 g/mol
LogP1.26
Rot. Bonds8

About 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate

4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate (PubChem CID 140856684) has the molecular formula C17H22NO6- and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate.

Molecular Properties

Compound Name4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
PubChem CID140856684
Molecular FormulaC17H22NO6-
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H23NO6/c1-4-17(2,3)15(21)23-10-9-18-16(22)24-11-12-5-7-13(8-6-12)14(19)20/h5-8H,4,9-11H2,1-3H3,(H,18,22)(H,19,20)/p-1
InChIKeyRQSBAPUQCPMIQO-UHFFFAOYSA-M
XLogP1.26
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate
CID 20663791
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate?
The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate (CID 140856684) is 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate.
What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate?
The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate is CCC(C)(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate?
The InChIKey is RQSBAPUQCPMIQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO6/c1-4-17(2,3)15(21)23-10-9-18-16(22)24-11-12-5-7-13(8-6-12)14(19)20/h5-8H,4,9-11H2,1-3H3,(H,18,22)(H,19,20)/p-1.
What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate?
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate has a molecular weight of 336.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate is sourced from PubChem (CID 140856684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).