tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H29F2N3O7 — CID 130327881

IUPACtert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C1(F)F
InChIInChI=1S/C20H29F2N3O7/c1-11-12(10-26)30-14(20(11,21)22)24-9-8-13(23-15(24)27)25(16(28)31-18(2,3)4)17(29)32-19(5,6)7/h8-9,11-12,14,26H,10H2,1-7H3/t11-,12-,14-/m1/s1
InChIKeyWUFYBKIHJLATOG-YRGRVCCFSA-N
MW461.46 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 130327881) has the molecular formula C20H29F2N3O7 and a molecular weight of 461.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID130327881
Molecular FormulaC20H29F2N3O7
Molecular Weight461.46 g/mol
Exact Mass461.20
IUPAC Nametert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C1(F)F
InChIInChI=1S/C20H29F2N3O7/c1-11-12(10-26)30-14(20(11,21)22)24-9-8-13(23-15(24)27)25(16(28)31-18(2,3)4)17(29)32-19(5,6)7/h8-9,11-12,14,26H,10H2,1-7H3/t11-,12-,14-/m1/s1
InChIKeyWUFYBKIHJLATOG-YRGRVCCFSA-N
XLogP3.08
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

[(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 126638773
2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid
CID 167638186
tert-butyl N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130327844
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 158144637
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
CID 169179149
[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-2-methylthiolan-3-yl] tert-butyl carbonate
CID 130298092
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 130327881) is tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C1(F)F.
What is the InChIKey of tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WUFYBKIHJLATOG-YRGRVCCFSA-N. The full InChI is InChI=1S/C20H29F2N3O7/c1-11-12(10-26)30-14(20(11,21)22)24-9-8-13(23-15(24)27)25(16(28)31-18(2,3)4)17(29)32-19(5,6)7/h8-9,11-12,14,26H,10H2,1-7H3/t11-,12-,14-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 461.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 130327881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).