tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate

C13H19NO4 — CID 117236522

IUPACtert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)ccc1CO
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-10-6-5-9(8-15)11(7-10)17-4/h5-7,15H,8H2,1-4H3,(H,14,16)
InChIKeyBLPWPZRJJZWBPU-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate

tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate (PubChem CID 117236522) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
PubChem CID117236522
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)ccc1CO
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-10-6-5-9(8-15)11(7-10)17-4/h5-7,15H,8H2,1-4H3,(H,14,16)
InChIKeyBLPWPZRJJZWBPU-UHFFFAOYSA-N
XLogP2.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-methoxy-4-(2-oxobutyl)phenyl]carbamate
CID 174313293
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78865056
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate (CID 117236522) is tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)ccc1CO.
What is the InChIKey of tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate?
The InChIKey is BLPWPZRJJZWBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-10-6-5-9(8-15)11(7-10)17-4/h5-7,15H,8H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate?
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate has a molecular weight of 253.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate is sourced from PubChem (CID 117236522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).