tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate

C19H31NO4 — CID 130537205

IUPACtert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
SMILESCCC(CO)(CCOCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-5-19(15-21,14-20-17(22)24-18(2,3)4)11-12-23-13-16-9-7-6-8-10-16/h6-10,21H,5,11-15H2,1-4H3,(H,20,22)
InChIKeyILHCYGQBRSTESI-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate

tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate (PubChem CID 130537205) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
PubChem CID130537205
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
SMILESCCC(CO)(CCOCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-5-19(15-21,14-20-17(22)24-18(2,3)4)11-12-23-13-16-9-7-6-8-10-16/h6-10,21H,5,11-15H2,1-4H3,(H,20,22)
InChIKeyILHCYGQBRSTESI-UHFFFAOYSA-N
XLogP3.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
CID 106507423
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoic acid
CID 66744702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate?
The IUPAC name of tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate (CID 130537205) is tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate is CCC(CO)(CCOCc1ccccc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate?
The InChIKey is ILHCYGQBRSTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-5-19(15-21,14-20-17(22)24-18(2,3)4)11-12-23-13-16-9-7-6-8-10-16/h6-10,21H,5,11-15H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate?
tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate is sourced from PubChem (CID 130537205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).