tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate

C19H22F2N2O6 — CID 162048452

IUPACtert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC(CF)[C@H]2CO1
InChIInChI=1S/C19H22F2N2O6/c1-18(2,3)29-17(24)7-16-22-19(10-28-15(8-20)13(19)9-27-16)12-6-11(23(25)26)4-5-14(12)21/h4-6,13,15H,7-10H2,1-3H3/t13-,15?,19-/m1/s1
InChIKeyYXZYFFUHEKZFSW-LGRPBYAZSA-N
MW412.39 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate

tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate (PubChem CID 162048452) has the molecular formula C19H22F2N2O6 and a molecular weight of 412.39 g/mol. Its IUPAC name is tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
PubChem CID162048452
Molecular FormulaC19H22F2N2O6
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Nametert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC(CF)[C@H]2CO1
InChIInChI=1S/C19H22F2N2O6/c1-18(2,3)29-17(24)7-16-22-19(10-28-15(8-20)13(19)9-27-16)12-6-11(23(25)26)4-5-14(12)21/h4-6,13,15H,7-10H2,1-3H3/t13-,15?,19-/m1/s1
InChIKeyYXZYFFUHEKZFSW-LGRPBYAZSA-N
XLogP3.07
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
CID 157171911
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342127
7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 67477646
tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 159621818
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
[(4aS,7aS)-4-(difluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279888
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
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 90986293
(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate (CID 162048452) is tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC(CF)[C@H]2CO1.
What is the InChIKey of tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
The InChIKey is YXZYFFUHEKZFSW-LGRPBYAZSA-N. The full InChI is InChI=1S/C19H22F2N2O6/c1-18(2,3)29-17(24)7-16-22-19(10-28-15(8-20)13(19)9-27-16)12-6-11(23(25)26)4-5-14(12)21/h4-6,13,15H,7-10H2,1-3H3/t13-,15?,19-/m1/s1.
What are the key properties of tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate?
tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate has a molecular weight of 412.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate is sourced from PubChem (CID 162048452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).