tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate

C19H31NO3 — CID 101411554

IUPACtert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate
SMILESCCCCCC(CC(O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-5-6-8-13-16(20-18(22)23-19(2,3)4)14-17(21)15-11-9-7-10-12-15/h7,9-12,16-17,21H,5-6,8,13-14H2,1-4H3,(H,20,22)
InChIKeyXMPZUENBBCBRJK-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate

tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate (PubChem CID 101411554) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate
PubChem CID101411554
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate
SMILESCCCCCC(CC(O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-5-6-8-13-16(20-18(22)23-19(2,3)4)14-17(21)15-11-9-7-10-12-15/h7,9-12,16-17,21H,5-6,8,13-14H2,1-4H3,(H,20,22)
InChIKeyXMPZUENBBCBRJK-UHFFFAOYSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
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tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
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CID 18410258

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate (CID 101411554) is tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate is CCCCCC(CC(O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate?
The InChIKey is XMPZUENBBCBRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-6-8-13-16(20-18(22)23-19(2,3)4)14-17(21)15-11-9-7-10-12-15/h7,9-12,16-17,21H,5-6,8,13-14H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate?
tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate has a molecular weight of 321.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-1-phenyloctan-3-yl)carbamate is sourced from PubChem (CID 101411554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).