4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C13H15ClNO4- — CID 7146376

IUPAC4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)ccc1C(=O)[O-]
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-7-8-6-9(14)4-5-10(8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1
InChIKeyRLXRBDFQIYVHPL-UHFFFAOYSA-M
MW284.72 g/mol
LogP1.73
Rot. Bonds3

About 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 7146376) has the molecular formula C13H15ClNO4- and a molecular weight of 284.72 g/mol. Its IUPAC name is 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Name4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID7146376
Molecular FormulaC13H15ClNO4-
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)ccc1C(=O)[O-]
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-7-8-6-9(14)4-5-10(8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1
InChIKeyRLXRBDFQIYVHPL-UHFFFAOYSA-M
XLogP1.73
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 7146376) is 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CC(C)(C)OC(=O)NCc1cc(Cl)ccc1C(=O)[O-].
What is the InChIKey of 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is RLXRBDFQIYVHPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-7-8-6-9(14)4-5-10(8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1.
What are the key properties of 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 284.72 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 7146376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).