tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

C17H27FN2O3 — CID 156569489

IUPACtert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)[C@@H]2CC[C@H]1[C@@H](CC1CC1)[C@H]2F
InChIInChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-12-7-6-10(14(20)15(19)21)13(18)11(12)8-9-4-5-9/h9-14H,4-8H2,1-3H3,(H2,19,21)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyIUWPCLXAFNXNIW-DGTMBMJNSA-N
MW326.41 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 156569489) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID156569489
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)[C@@H]2CC[C@H]1[C@@H](CC1CC1)[C@H]2F
InChIInChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-12-7-6-10(14(20)15(19)21)13(18)11(12)8-9-4-5-9/h9-14H,4-8H2,1-3H3,(H2,19,21)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyIUWPCLXAFNXNIW-DGTMBMJNSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 175735945
tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130252816
tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 163640769
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 150153746
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928
tert-butyl (2R,3R)-3-(cyclopropylamino)-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166580762
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 156569489) is tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(N)=O)[C@@H]2CC[C@H]1[C@@H](CC1CC1)[C@H]2F.
What is the InChIKey of tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IUWPCLXAFNXNIW-DGTMBMJNSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-12-7-6-10(14(20)15(19)21)13(18)11(12)8-9-4-5-9/h9-14H,4-8H2,1-3H3,(H2,19,21)/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 156569489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).