lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C13H16LiNO4 — CID 170591077

IUPAClithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1ccccc1C(=O)[O-].[Li+]
InChIInChI=1S/C13H17NO4.Li/c1-13(2,3)18-12(17)14-8-9-6-4-5-7-10(9)11(15)16;/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);/q;+1/p-1
InChIKeyYWJDIDVNCAYXNT-UHFFFAOYSA-M
MW257.21 g/mol
LogP-1.92
Rot. Bonds3

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

lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 170591077) has the molecular formula C13H16LiNO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namelithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID170591077
Molecular FormulaC13H16LiNO4
Molecular Weight257.21 g/mol
Exact Mass257.12
IUPAC Namelithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCc1ccccc1C(=O)[O-].[Li+]
InChIInChI=1S/C13H17NO4.Li/c1-13(2,3)18-12(17)14-8-9-6-4-5-7-10(9)11(15)16;/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);/q;+1/p-1
InChIKeyYWJDIDVNCAYXNT-UHFFFAOYSA-M
XLogP-1.92
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate
CID 107248667
tert-butyl N-[[2-(3-methylbutylamino)phenyl]methyl]carbamate
CID 107247162
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 170591077) is lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CC(C)(C)OC(=O)NCc1ccccc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is YWJDIDVNCAYXNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4.Li/c1-13(2,3)18-12(17)14-8-9-6-4-5-7-10(9)11(15)16;/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);/q;+1/p-1.
What are the key properties of lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 257.21 g/mol, XLogP of -1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 170591077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).