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

C15H22FNO4 — CID 170831658

IUPACtert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO4/c1-9-5-6-10(7-11(9)16)13(19)12(18)8-17-14(20)21-15(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,20)
InChIKeyHFTDBGHUVWGKNR-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.05
Rot. Bonds4

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

tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831658) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831658
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Nametert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H22FNO4/c1-9-5-6-10(7-11(9)16)13(19)12(18)8-17-14(20)21-15(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,20)
InChIKeyHFTDBGHUVWGKNR-UHFFFAOYSA-N
XLogP2.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832462
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
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-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170831658) is tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is HFTDBGHUVWGKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-9-5-6-10(7-11(9)16)13(19)12(18)8-17-14(20)21-15(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 299.34 g/mol, XLogP of 2.05, 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-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).