cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C18H23F2N3O6 — CID 147423554

IUPACcyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1)OC1C=CCCCCC1
InChIInChI=1S/C18H23F2N3O6/c19-18(20)14(25)12(10-24)29-15(18)23-9-8-13(21-16(23)26)22-17(27)28-11-6-4-2-1-3-5-7-11/h4,6,8-9,11-12,14-15,24-25H,1-3,5,7,10H2,(H,21,22,26,27)/t11?,12-,14?,15-/m1/s1
InChIKeyDSYQOIWRAZENCZ-HTLISINNSA-N
MW415.39 g/mol
LogP1.57
Rot. Bonds4

About cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 147423554) has the molecular formula C18H23F2N3O6 and a molecular weight of 415.39 g/mol. Its IUPAC name is cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namecyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID147423554
Molecular FormulaC18H23F2N3O6
Molecular Weight415.39 g/mol
Exact Mass415.16
IUPAC Namecyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1)OC1C=CCCCCC1
InChIInChI=1S/C18H23F2N3O6/c19-18(20)14(25)12(10-24)29-15(18)23-9-8-13(21-16(23)26)22-17(27)28-11-6-4-2-1-3-5-7-11/h4,6,8-9,11-12,14-15,24-25H,1-3,5,7,10H2,(H,21,22,26,27)/t11?,12-,14?,15-/m1/s1
InChIKeyDSYQOIWRAZENCZ-HTLISINNSA-N
XLogP1.57
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
CID 126700253
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
CID 126700247
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141461991
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate
CID 146366511
undecyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 66772018
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 118356552

Frequently Asked Questions

What is the IUPAC name of cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 147423554) is cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1)OC1C=CCCCCC1.
What is the InChIKey of cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is DSYQOIWRAZENCZ-HTLISINNSA-N. The full InChI is InChI=1S/C18H23F2N3O6/c19-18(20)14(25)12(10-24)29-15(18)23-9-8-13(21-16(23)26)22-17(27)28-11-6-4-2-1-3-5-7-11/h4,6,8-9,11-12,14-15,24-25H,1-3,5,7,10H2,(H,21,22,26,27)/t11?,12-,14?,15-/m1/s1.
What are the key properties of cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 415.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 147423554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).