(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate

C16H25NO3 — CID 175310524

IUPAC(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(c1ccccc1)C(C)(C)CO
InChIInChI=1S/C16H25NO3/c1-15(2,3)17-14(19)20-13(16(4,5)11-18)12-9-7-6-8-10-12/h6-10,13,18H,11H2,1-5H3,(H,17,19)
InChIKeyWCQICIRIFFJXFJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.27
Rot. Bonds4

About (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate

(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate (PubChem CID 175310524) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
PubChem CID175310524
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(c1ccccc1)C(C)(C)CO
InChIInChI=1S/C16H25NO3/c1-15(2,3)17-14(19)20-13(16(4,5)11-18)12-9-7-6-8-10-12/h6-10,13,18H,11H2,1-5H3,(H,17,19)
InChIKeyWCQICIRIFFJXFJ-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methoxy-2,2-dimethyl-3-phenylpropan-1-ol
CID 14871890
[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
[(2R)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl] N-tert-butylcarbamate
CID 177445632
2,2-dimethyl-3,3-diphenylpropan-1-ol
CID 15315706
[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate
CID 90837763
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
CID 167455657
[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate
CID 170640575
[(1R)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
CID 175207892
2-methyl-2-(1-phenylethylamino)propan-1-ol
CID 60720568
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate?
The IUPAC name of (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate (CID 175310524) is (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate.
What is the SMILES notation for (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate?
The canonical SMILES for (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(c1ccccc1)C(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate?
The InChIKey is WCQICIRIFFJXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(2,3)17-14(19)20-13(16(4,5)11-18)12-9-7-6-8-10-12/h6-10,13,18H,11H2,1-5H3,(H,17,19).
What are the key properties of (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate?
(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate has a molecular weight of 279.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate is sourced from PubChem (CID 175310524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).