(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate

C17H13FN4O9 — CID 71476070

IUPAC(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESC[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2=O)C2OC(=O)OC21
InChIInChI=1S/C17H13FN4O9/c1-7-11-12(31-17(25)30-11)14(28-7)21-6-10(18)13(19-15(21)23)20-16(24)29-9-4-2-8(3-5-9)22(26)27/h2-7,11-12,14H,1H3,(H,19,20,23,24)/t7-,11?,12?,14-/m1/s1
InChIKeyJSEJBEZLXHMDDQ-JNDQFMRFSA-N
MW436.31 g/mol
LogP1.72
Rot. Bonds4

About (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate

(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 71476070) has the molecular formula C17H13FN4O9 and a molecular weight of 436.31 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID71476070
Molecular FormulaC17H13FN4O9
Molecular Weight436.31 g/mol
Exact Mass436.07
IUPAC Name(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESC[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2=O)C2OC(=O)OC21
InChIInChI=1S/C17H13FN4O9/c1-7-11-12(31-17(25)30-11)14(28-7)21-6-10(18)13(19-15(21)23)20-16(24)29-9-4-2-8(3-5-9)22(26)27/h2-7,11-12,14H,1H3,(H,19,20,23,24)/t7-,11?,12?,14-/m1/s1
InChIKeyJSEJBEZLXHMDDQ-JNDQFMRFSA-N
XLogP1.72
TPSA161.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate
CID 162224378
(4-nitrophenyl) N-(2,6-dichloro-5-fluoropyridine-3-carbonyl)carbamate
CID 167510664
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]pyridine-3-carboxamide
CID 57172039
(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 46876631
(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
CID 155292903
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate (CID 71476070) is (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate is C[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2=O)C2OC(=O)OC21.
What is the InChIKey of (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is JSEJBEZLXHMDDQ-JNDQFMRFSA-N. The full InChI is InChI=1S/C17H13FN4O9/c1-7-11-12(31-17(25)30-11)14(28-7)21-6-10(18)13(19-15(21)23)20-16(24)29-9-4-2-8(3-5-9)22(26)27/h2-7,11-12,14H,1H3,(H,19,20,23,24)/t7-,11?,12?,14-/m1/s1.
What are the key properties of (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate?
(4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 436.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[5-fluoro-1-[(4R,6R)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 71476070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).