ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate

C19H24F2N2O3 — CID 164670193

IUPACethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)C1C2CC(CN(CC(F)F)C2)C1NC(=O)c1ccccc1
InChIInChI=1S/C19H24F2N2O3/c1-2-26-19(25)16-13-8-14(10-23(9-13)11-15(20)21)17(16)22-18(24)12-6-4-3-5-7-12/h3-7,13-17H,2,8-11H2,1H3,(H,22,24)
InChIKeyPKDQHVDHAKWFCI-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.18
Rot. Bonds6

About ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate

ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 164670193) has the molecular formula C19H24F2N2O3 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID164670193
Molecular FormulaC19H24F2N2O3
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nameethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)C1C2CC(CN(CC(F)F)C2)C1NC(=O)c1ccccc1
InChIInChI=1S/C19H24F2N2O3/c1-2-26-19(25)16-13-8-14(10-23(9-13)11-15(20)21)17(16)22-18(24)12-6-4-3-5-7-12/h3-7,13-17H,2,8-11H2,1H3,(H,22,24)
InChIKeyPKDQHVDHAKWFCI-UHFFFAOYSA-N
XLogP2.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

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CID 18120666
ethyl 2-benzoylcyclopropane-1-carboxylate
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CID 129426383
ethyl (1S,2R,3S,4R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 66658077
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 100867477

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate (CID 164670193) is ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)C1C2CC(CN(CC(F)F)C2)C1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is PKDQHVDHAKWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O3/c1-2-26-19(25)16-13-8-14(10-23(9-13)11-15(20)21)17(16)22-18(24)12-6-4-3-5-7-12/h3-7,13-17H,2,8-11H2,1H3,(H,22,24).
What are the key properties of ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate?
ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzamido-3-(2,2-difluoroethyl)-3-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 164670193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).