tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate

C18H22FN5O3 — CID 59291898

IUPACtert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)[C@@H](F)C1
InChIInChI=1S/C18H22FN5O3/c1-18(2,3)27-17(26)23-7-5-13(11(19)9-23)24-14-10-4-6-20-15(10)21-8-12(14)22-16(24)25/h4,6,8,11,13H,5,7,9H2,1-3H3,(H,20,21)(H,22,25)/t11-,13+/m0/s1
InChIKeyCBLQPBLZWAHPBW-WCQYABFASA-N
MW375.40 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate (PubChem CID 59291898) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate
PubChem CID59291898
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)[C@@H](F)C1
InChIInChI=1S/C18H22FN5O3/c1-18(2,3)27-17(26)23-7-5-13(11(19)9-23)24-14-10-4-6-20-15(10)21-8-12(14)22-16(24)25/h4,6,8,11,13H,5,7,9H2,1-3H3,(H,20,21)(H,22,25)/t11-,13+/m0/s1
InChIKeyCBLQPBLZWAHPBW-WCQYABFASA-N
XLogP2.73
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate (CID 59291898) is tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate?
The InChIKey is CBLQPBLZWAHPBW-WCQYABFASA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-18(2,3)27-17(26)23-7-5-13(11(19)9-23)24-14-10-4-6-20-15(10)21-8-12(14)22-16(24)25/h4,6,8,11,13H,5,7,9H2,1-3H3,(H,20,21)(H,22,25)/t11-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59291898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).