tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate

C14H21NO3 — CID 52908303

IUPACtert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O
InChIInChI=1S/C14H21NO3/c1-5-11(10-8-6-7-9-12(10)16)15-13(17)18-14(2,3)4/h6-9,11,16H,5H2,1-4H3,(H,15,17)/t11-/m1/s1
InChIKeyMSIBEWINXMLEMV-LLVKDONJSA-N
MW251.33 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate

tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate (PubChem CID 52908303) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
PubChem CID52908303
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O
InChIInChI=1S/C14H21NO3/c1-5-11(10-8-6-7-9-12(10)16)15-13(17)18-14(2,3)4/h6-9,11,16H,5H2,1-4H3,(H,15,17)/t11-/m1/s1
InChIKeyMSIBEWINXMLEMV-LLVKDONJSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 170552704
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 171372732
tert-butyl N-[(1R)-1-[2-(2-amino-2-oxoethoxy)phenyl]propyl]carbamate
CID 95336152
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
CID 84729025
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
CID 95772717
tert-butyl N-[1-[1-(2-methoxyphenyl)propylamino]propan-2-yl]carbamate
CID 102794759
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate (CID 52908303) is tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O.
What is the InChIKey of tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate?
The InChIKey is MSIBEWINXMLEMV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-11(10-8-6-7-9-12(10)16)15-13(17)18-14(2,3)4/h6-9,11,16H,5H2,1-4H3,(H,15,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate?
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate is sourced from PubChem (CID 52908303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).