tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate

C13H18N2O4 — CID 174964106

IUPACtert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(COC(N)=O)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-10-6-4-5-9(7-10)8-18-11(14)16/h4-7H,8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyAAPSOCAFEMJYTL-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate

tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate (PubChem CID 174964106) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
PubChem CID174964106
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(COC(N)=O)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-10-6-4-5-9(7-10)8-18-11(14)16/h4-7H,8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyAAPSOCAFEMJYTL-UHFFFAOYSA-N
XLogP2.63
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
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tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
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tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
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potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
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tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
CID 138585730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate (CID 174964106) is tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(COC(N)=O)c1.
What is the InChIKey of tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate?
The InChIKey is AAPSOCAFEMJYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-10-6-4-5-9(7-10)8-18-11(14)16/h4-7H,8H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate?
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate is sourced from PubChem (CID 174964106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).