tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate

C16H25NO4 — CID 174717157

IUPACtert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate
SMILESCCCOc1ccc(C(C)(O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-6-11-20-13-9-7-12(8-10-13)16(5,19)17-14(18)21-15(2,3)4/h7-10,19H,6,11H2,1-5H3,(H,17,18)
InChIKeyWMZVNXNERXIWQD-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate

tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate (PubChem CID 174717157) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate
PubChem CID174717157
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate
SMILESCCCOc1ccc(C(C)(O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-6-11-20-13-9-7-12(8-10-13)16(5,19)17-14(18)21-15(2,3)4/h7-10,19H,6,11H2,1-5H3,(H,17,18)
InChIKeyWMZVNXNERXIWQD-UHFFFAOYSA-N
XLogP3.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-propoxybenzamide
CID 103933503
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
ethyl 2-ethyl-3-hydroxy-3-(4-propoxyphenyl)butanoate
CID 62394724
2-methyl-3-(4-propoxyphenyl)pentan-3-ol
CID 62796253
(2S)-2-methyl-2-(4-propoxyphenyl)butanedioate
CID 7027575
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
1-(4-fluorophenyl)-1-(4-propoxyphenyl)ethanol
CID 62795916
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate (CID 174717157) is tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate is CCCOc1ccc(C(C)(O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate?
The InChIKey is WMZVNXNERXIWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-11-20-13-9-7-12(8-10-13)16(5,19)17-14(18)21-15(2,3)4/h7-10,19H,6,11H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 174717157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).