tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate

C14H19F2NO4 — CID 170831686

IUPACtert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO4/c1-14(2,3)21-13(20)17-7-11(18)12(19)9-6-8(15)4-5-10(9)16/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,20)
InChIKeyYZHDSHOMSKUNHD-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831686) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831686
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Nametert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO4/c1-14(2,3)21-13(20)17-7-11(18)12(19)9-6-8(15)4-5-10(9)16/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,20)
InChIKeyYZHDSHOMSKUNHD-UHFFFAOYSA-N
XLogP1.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
tert-butyl N-[3-amino-4-(2,5-difluorophenyl)-4-hydroxybutyl]carbamate
CID 83936067
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 170831686) is tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is YZHDSHOMSKUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-14(2,3)21-13(20)17-7-11(18)12(19)9-6-8(15)4-5-10(9)16/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 303.31 g/mol, XLogP of 1.88, 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-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).