tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid

C21H27FN4O4 — CID 68713028

IUPACtert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C1)C(=O)O
InChIInChI=1S/C21H27FN4O4/c1-21(2,3)25(20(28)29)10-13-6-7-24(9-13)11-14-12-30-19-15(22)8-23-16-4-5-17(27)26(14)18(16)19/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,28,29)/t13-,14+/m0/s1
InChIKeyXWEYUDKCSAXKAY-UONOGXRCSA-N
MW418.47 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid

tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 68713028) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid
PubChem CID68713028
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Nametert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C1)C(=O)O
InChIInChI=1S/C21H27FN4O4/c1-21(2,3)25(20(28)29)10-13-6-7-24(9-13)11-14-12-30-19-15(22)8-23-16-4-5-17(27)26(14)18(16)19/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,28,29)/t13-,14+/m0/s1
InChIKeyXWEYUDKCSAXKAY-UONOGXRCSA-N
XLogP2.57
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid (CID 68713028) is tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid is CC(C)(C)N(C[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C1)C(=O)O.
What is the InChIKey of tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is XWEYUDKCSAXKAY-UONOGXRCSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-21(2,3)25(20(28)29)10-13-6-7-24(9-13)11-14-12-30-19-15(22)8-23-16-4-5-17(27)26(14)18(16)19/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,28,29)/t13-,14+/m0/s1.
What are the key properties of tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid?
tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 418.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]pyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 68713028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).