tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate

C20H33NO4 — CID 170832962

IUPACtert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCCCCCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33NO4/c1-5-6-7-8-9-15-10-12-16(13-11-15)18(23)17(22)14-21-19(24)25-20(2,3)4/h10-13,17-18,22-23H,5-9,14H2,1-4H3,(H,21,24)
InChIKeyRZHMJMSNJYWINE-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.73
Rot. Bonds9

About tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832962) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832962
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCCCCCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33NO4/c1-5-6-7-8-9-15-10-12-16(13-11-15)18(23)17(22)14-21-19(24)25-20(2,3)4/h10-13,17-18,22-23H,5-9,14H2,1-4H3,(H,21,24)
InChIKeyRZHMJMSNJYWINE-UHFFFAOYSA-N
XLogP3.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832962) is tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate is CCCCCCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is RZHMJMSNJYWINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-5-6-7-8-9-15-10-12-16(13-11-15)18(23)17(22)14-21-19(24)25-20(2,3)4/h10-13,17-18,22-23H,5-9,14H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 351.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).