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

C16H25NO4 — CID 170831663

IUPACtert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H25NO4/c1-10-6-7-12(8-11(10)2)14(19)13(18)9-17-15(20)21-16(3,4)5/h6-8,13-14,18-19H,9H2,1-5H3,(H,17,20)
InChIKeyVRQHPIJJNPPZCW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.22
Rot. Bonds4

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

tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831663) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831663
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H25NO4/c1-10-6-7-12(8-11(10)2)14(19)13(18)9-17-15(20)21-16(3,4)5/h6-8,13-14,18-19H,9H2,1-5H3,(H,17,20)
InChIKeyVRQHPIJJNPPZCW-UHFFFAOYSA-N
XLogP2.22
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170831663) is tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is VRQHPIJJNPPZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10-6-7-12(8-11(10)2)14(19)13(18)9-17-15(20)21-16(3,4)5/h6-8,13-14,18-19H,9H2,1-5H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).