ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

C16H21FN2O2 — CID 82844696

IUPACethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2F)CCN2CCCC21
InChIInChI=1S/C16H21FN2O2/c1-2-21-15(20)16(9-11-19-10-5-8-14(16)19)18-13-7-4-3-6-12(13)17/h3-4,6-7,14,18H,2,5,8-11H2,1H3
InChIKeyCUHXXDWRCRVTMT-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.41
Rot. Bonds4

About ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 82844696) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID82844696
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nameethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2F)CCN2CCCC21
InChIInChI=1S/C16H21FN2O2/c1-2-21-15(20)16(9-11-19-10-5-8-14(16)19)18-13-7-4-3-6-12(13)17/h3-4,6-7,14,18H,2,5,8-11H2,1H3
InChIKeyCUHXXDWRCRVTMT-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857077
ethyl 1-(cycloheptylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82844697
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365414
ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81468732
ethyl 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylate
CID 106822656
1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853168
methyl 1-(2-fluoroanilino)-2-methylcyclohexane-1-carboxylate
CID 54890793
methyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857076
methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 61001500
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
ethyl 3-(2-bromoanilino)-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976964
ethyl 1-cyclopropyl-3-(2-methylanilino)pyrrolidine-3-carboxylate
CID 62976962

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 82844696) is ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is CCOC(=O)C1(Nc2ccccc2F)CCN2CCCC21.
What is the InChIKey of ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is CUHXXDWRCRVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-21-15(20)16(9-11-19-10-5-8-14(16)19)18-13-7-4-3-6-12(13)17/h3-4,6-7,14,18H,2,5,8-11H2,1H3.
What are the key properties of ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 82844696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).