tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate

C16H25NO4 — CID 71219268

IUPACtert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(O)CCc1ccccc1
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(19)17-11-12-20-14(18)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyNQDBXBRHYYYIRH-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.48
Rot. Bonds7

About tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate

tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate (PubChem CID 71219268) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
PubChem CID71219268
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(O)CCc1ccccc1
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(19)17-11-12-20-14(18)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyNQDBXBRHYYYIRH-UHFFFAOYSA-N
XLogP2.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-(3-hydroxy-5-oxo-7-phenylheptyl)carbamate
CID 134235525
tert-butyl N-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]propyl]carbamate
CID 130376707
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 130376708
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate (CID 71219268) is tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOC(O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate?
The InChIKey is NQDBXBRHYYYIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)21-15(19)17-11-12-20-14(18)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate?
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate is sourced from PubChem (CID 71219268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).