2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C15H22FN3O4 — CID 70987218

IUPAC2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCC(C)COC(=O)Nc1nc(=O)n([C@H]2CC[C@@H](C)O2)cc1F
InChIInChI=1S/C15H22FN3O4/c1-4-9(2)8-22-15(21)18-13-11(16)7-19(14(20)17-13)12-6-5-10(3)23-12/h7,9-10,12H,4-6,8H2,1-3H3,(H,17,18,20,21)/t9?,10-,12-/m1/s1
InChIKeyNXWPUCNNHUQLBJ-GTFYECCDSA-N
MW327.36 g/mol
LogP2.67
Rot. Bonds5

About 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 70987218) has the molecular formula C15H22FN3O4 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID70987218
Molecular FormulaC15H22FN3O4
Molecular Weight327.36 g/mol
Exact Mass327.16
IUPAC Name2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCC(C)COC(=O)Nc1nc(=O)n([C@H]2CC[C@@H](C)O2)cc1F
InChIInChI=1S/C15H22FN3O4/c1-4-9(2)8-22-15(21)18-13-11(16)7-19(14(20)17-13)12-6-5-10(3)23-12/h7,9-10,12H,4-6,8H2,1-3H3,(H,17,18,20,21)/t9?,10-,12-/m1/s1
InChIKeyNXWPUCNNHUQLBJ-GTFYECCDSA-N
XLogP2.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate with MolForge

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Related Compounds

5'-Deoxy-5-fluoro-N4-(3-methyl-1-butyloxycarbonyl)cytidine
CID 54201881
5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine
CID 57355711
2-methylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 53676608
5'-Deoxy-N-[(2-ethylbutoxy)carbonyl]-5-fluorocytidine
CID 53849117
2,4-dimethylpentan-3-yl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 53904184
2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-N-[(3-methylbutoxy)carbonyl]cytidine
CID 54018598
[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54271655
3-methylbutyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57004325
[(2R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 57048866
2-ethylbutyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57125240
2,4-dimethylpentan-3-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57193738
2-methylpropyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57216517

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 70987218) is 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCC(C)COC(=O)Nc1nc(=O)n([C@H]2CC[C@@H](C)O2)cc1F.
What is the InChIKey of 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is NXWPUCNNHUQLBJ-GTFYECCDSA-N. The full InChI is InChI=1S/C15H22FN3O4/c1-4-9(2)8-22-15(21)18-13-11(16)7-19(14(20)17-13)12-6-5-10(3)23-12/h7,9-10,12H,4-6,8H2,1-3H3,(H,17,18,20,21)/t9?,10-,12-/m1/s1.
What are the key properties of 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 327.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 70987218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).