3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C12H14NO4- — CID 6951350

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)/p-1
InChIKeySAPAUOFSCLCQJB-UHFFFAOYSA-M
MW236.25 g/mol
LogP1.40
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 6951350) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID6951350
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)/p-1
InChIKeySAPAUOFSCLCQJB-UHFFFAOYSA-M
XLogP1.40
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
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tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[3-[2-(methylamino)acetyl]phenyl]carbamate
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2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
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[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl N-[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamate
CID 19894106
tert-butyl N-[3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 6951350) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is SAPAUOFSCLCQJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)/p-1.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 236.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 6951350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).