3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid

C14H17NO6 — CID 67230375

IUPAC3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H17NO6/c1-14(2,3)21-13(20)15-7-8-5-4-6-9(11(16)17)10(8)12(18)19/h4-6H,7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyPJPWXQCEKYZVPP-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.11
Rot. Bonds4

About 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid

3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid (PubChem CID 67230375) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid.

Molecular Properties

Compound Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
PubChem CID67230375
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H17NO6/c1-14(2,3)21-13(20)15-7-8-5-4-6-9(11(16)17)10(8)12(18)19/h4-6H,7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyPJPWXQCEKYZVPP-UHFFFAOYSA-N
XLogP2.11
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid?
The IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid (CID 67230375) is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid.
What is the SMILES notation for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid?
The canonical SMILES for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid is CC(C)(C)OC(=O)NCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid?
The InChIKey is PJPWXQCEKYZVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-14(2,3)21-13(20)15-7-8-5-4-6-9(11(16)17)10(8)12(18)19/h4-6H,7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid?
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid has a molecular weight of 295.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid is sourced from PubChem (CID 67230375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).