tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate

C19H31NO4 — CID 170832631

IUPACtert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCc1cc(C)cc(CC)c1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-7-13-9-12(3)10-14(8-2)16(13)17(22)15(21)11-20-18(23)24-19(4,5)6/h9-10,15,17,21-22H,7-8,11H2,1-6H3,(H,20,23)
InChIKeyPTMRTFHDNQMKIB-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832631) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832631
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCc1cc(C)cc(CC)c1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-7-13-9-12(3)10-14(8-2)16(13)17(22)15(21)11-20-18(23)24-19(4,5)6/h9-10,15,17,21-22H,7-8,11H2,1-6H3,(H,20,23)
InChIKeyPTMRTFHDNQMKIB-UHFFFAOYSA-N
XLogP3.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(6-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831786
tert-butyl N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 170831622
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[3-(3,5-dimethyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831851
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832631) is tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate is CCc1cc(C)cc(CC)c1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is PTMRTFHDNQMKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-7-13-9-12(3)10-14(8-2)16(13)17(22)15(21)11-20-18(23)24-19(4,5)6/h9-10,15,17,21-22H,7-8,11H2,1-6H3,(H,20,23).
What are the key properties of tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).