tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate

C16H22FNO4 — CID 77467008

IUPACtert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2F)COCC1CO
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-16(10-21-9-11(16)8-19)12-6-4-5-7-13(12)17/h4-7,11,19H,8-10H2,1-3H3,(H,18,20)
InChIKeyPCXXXOBWHGQMHL-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate

tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate (PubChem CID 77467008) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
PubChem CID77467008
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nametert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2F)COCC1CO
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-16(10-21-9-11(16)8-19)12-6-4-5-7-13(12)17/h4-7,11,19H,8-10H2,1-3H3,(H,18,20)
InChIKeyPCXXXOBWHGQMHL-UHFFFAOYSA-N
XLogP2.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-3-(2-fluorophenyl)-4-formyloxolan-3-yl]carbamate
CID 89095567
tert-butyl N-[3-(2-fluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]carbamate
CID 123503742
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
(3S,4S)-4-(2-fluorophenyl)-4-(methylamino)oxolane-3-carboxylic acid
CID 66868946
tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553306
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
tert-butyl N-[[2-(2-fluorophenyl)azetidin-2-yl]methyl]carbamate
CID 115059181
benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
CID 146414629
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
CID 67995569
tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate (CID 77467008) is tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2F)COCC1CO.
What is the InChIKey of tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
The InChIKey is PCXXXOBWHGQMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-15(2,3)22-14(20)18-16(10-21-9-11(16)8-19)12-6-4-5-7-13(12)17/h4-7,11,19H,8-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate has a molecular weight of 311.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 77467008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).