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

C13H18N2O4 — CID 143553778

IUPAC[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(NC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)14-8-9-5-4-6-10(7-9)15-11(16)17/h4-7,15H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySXEDMQJKFRSQJE-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.80
Rot. Bonds3

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

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid (PubChem CID 143553778) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
PubChem CID143553778
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(NC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)14-8-9-5-4-6-10(7-9)15-11(16)17/h4-7,15H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySXEDMQJKFRSQJE-UHFFFAOYSA-N
XLogP2.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[[3-[(3-methoxy-3-methylbutyl)amino]phenyl]methyl]carbamate
CID 107244699
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
CID 166686967
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid (CID 143553778) is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid is CC(C)(C)OC(=O)NCc1cccc(NC(=O)O)c1.
What is the InChIKey of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid?
The InChIKey is SXEDMQJKFRSQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)14-8-9-5-4-6-10(7-9)15-11(16)17/h4-7,15H,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid?
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid has a molecular weight of 266.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 143553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).