methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate

C15H16FN3O3 — CID 176685490

IUPACmethyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](c2nc3c(F)ccc4c3n2CCO4)C1
InChIInChI=1S/C15H16FN3O3/c1-21-15(20)18-5-4-9(8-18)14-17-12-10(16)2-3-11-13(12)19(14)6-7-22-11/h2-3,9H,4-8H2,1H3/t9-/m0/s1
InChIKeyCINWPTLUTBEKOZ-VIFPVBQESA-N
MW305.31 g/mol
LogP2.12
Rot. Bonds1

About methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate

methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate (PubChem CID 176685490) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate
PubChem CID176685490
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](c2nc3c(F)ccc4c3n2CCO4)C1
InChIInChI=1S/C15H16FN3O3/c1-21-15(20)18-5-4-9(8-18)14-17-12-10(16)2-3-11-13(12)19(14)6-7-22-11/h2-3,9H,4-8H2,1H3/t9-/m0/s1
InChIKeyCINWPTLUTBEKOZ-VIFPVBQESA-N
XLogP2.12
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate
CID 177073285
methyl (3R)-3-(7-fluoro-4-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 177073107
methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
ethane;methyl 3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 123830280
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 99805623
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
CID 134262392

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate (CID 176685490) is methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](c2nc3c(F)ccc4c3n2CCO4)C1.
What is the InChIKey of methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is CINWPTLUTBEKOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-21-15(20)18-5-4-9(8-18)14-17-12-10(16)2-3-11-13(12)19(14)6-7-22-11/h2-3,9H,4-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate?
methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176685490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).