tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate

C18H23FN2O4 — CID 140870951

IUPACtert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1Oc2c(F)cc(C3CCN(C(=O)OC(C)(C)C)C3)cc2NC1=O
InChIInChI=1S/C18H23FN2O4/c1-10-16(22)20-14-8-12(7-13(19)15(14)24-10)11-5-6-21(9-11)17(23)25-18(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,22)/t10-,11?/m1/s1
InChIKeyDZJQZZLOMLNIRK-NFJWQWPMSA-N
MW350.39 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 140870951) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
PubChem CID140870951
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1Oc2c(F)cc(C3CCN(C(=O)OC(C)(C)C)C3)cc2NC1=O
InChIInChI=1S/C18H23FN2O4/c1-10-16(22)20-14-8-12(7-13(19)15(14)24-10)11-5-6-21(9-11)17(23)25-18(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,22)/t10-,11?/m1/s1
InChIKeyDZJQZZLOMLNIRK-NFJWQWPMSA-N
XLogP3.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 161345359
tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 167141580
tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 171408497
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
CID 171408544
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate (CID 140870951) is tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate is C[C@H]1Oc2c(F)cc(C3CCN(C(=O)OC(C)(C)C)C3)cc2NC1=O.
What is the InChIKey of tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is DZJQZZLOMLNIRK-NFJWQWPMSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-10-16(22)20-14-8-12(7-13(19)15(14)24-10)11-5-6-21(9-11)17(23)25-18(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,22)/t10-,11?/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140870951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).