tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate

C15H22ClNO3 — CID 142690461

IUPACtert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(Cl)cc1CO
InChIInChI=1S/C15H22ClNO3/c1-14(2,3)20-13(19)17-15(4,5)12-7-6-11(16)8-10(12)9-18/h6-8,18H,9H2,1-5H3,(H,17,19)
InChIKeyVCVCRPNIIOUOLL-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate (PubChem CID 142690461) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
PubChem CID142690461
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(Cl)cc1CO
InChIInChI=1S/C15H22ClNO3/c1-14(2,3)20-13(19)17-15(4,5)12-7-6-11(16)8-10(12)9-18/h6-8,18H,9H2,1-5H3,(H,17,19)
InChIKeyVCVCRPNIIOUOLL-UHFFFAOYSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740291
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate
CID 114076155
tert-butyl N-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
[5-chloro-2-(trifluoromethyl)phenyl]methanol
CID 2778112
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate (CID 142690461) is tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(Cl)cc1CO.
What is the InChIKey of tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is VCVCRPNIIOUOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-14(2,3)20-13(19)17-15(4,5)12-7-6-11(16)8-10(12)9-18/h6-8,18H,9H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 299.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 142690461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).