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

C16H26N2O4 — CID 170832155

IUPACtert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCc1cc(C(O)C(O)CNC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C16H26N2O4/c1-5-10-8-11(6-7-12(10)17)14(20)13(19)9-18-15(21)22-16(2,3)4/h6-8,13-14,19-20H,5,9,17H2,1-4H3,(H,18,21)
InChIKeyQYBFBMTZGFIZDT-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.75
Rot. Bonds5

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

tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832155) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832155
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCc1cc(C(O)C(O)CNC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C16H26N2O4/c1-5-10-8-11(6-7-12(10)17)14(20)13(19)9-18-15(21)22-16(2,3)4/h6-8,13-14,19-20H,5,9,17H2,1-4H3,(H,18,21)
InChIKeyQYBFBMTZGFIZDT-UHFFFAOYSA-N
XLogP1.75
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832631
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832155) is tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate is CCc1cc(C(O)C(O)CNC(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is QYBFBMTZGFIZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-10-8-11(6-7-12(10)17)14(20)13(19)9-18-15(21)22-16(2,3)4/h6-8,13-14,19-20H,5,9,17H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).