tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate

C22H29FN4O4 — CID 69089674

IUPACtert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C22H29FN4O4/c1-22(2,3)31-21(30)25-8-13-10-26(12-18(13)28)11-14-4-5-15-16(23)9-24-17-6-7-19(29)27(14)20(15)17/h6-7,9,13-14,18,28H,4-5,8,10-12H2,1-3H3,(H,25,30)/t13-,14?,18+/m0/s1
InChIKeyUYMPNRYKFIMAEF-IXRXBBNISA-N
MW432.50 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate (PubChem CID 69089674) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
PubChem CID69089674
Molecular FormulaC22H29FN4O4
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C22H29FN4O4/c1-22(2,3)31-21(30)25-8-13-10-26(12-18(13)28)11-14-4-5-15-16(23)9-24-17-6-7-19(29)27(14)20(15)17/h6-7,9,13-14,18,28H,4-5,8,10-12H2,1-3H3,(H,25,30)/t13-,14?,18+/m0/s1
InChIKeyUYMPNRYKFIMAEF-IXRXBBNISA-N
XLogP1.84
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate (CID 69089674) is tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The InChIKey is UYMPNRYKFIMAEF-IXRXBBNISA-N. The full InChI is InChI=1S/C22H29FN4O4/c1-22(2,3)31-21(30)25-8-13-10-26(12-18(13)28)11-14-4-5-15-16(23)9-24-17-6-7-19(29)27(14)20(15)17/h6-7,9,13-14,18,28H,4-5,8,10-12H2,1-3H3,(H,25,30)/t13-,14?,18+/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate has a molecular weight of 432.50 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 69089674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).