ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C22H28FNO5 — CID 59847838

IUPACethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(F)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)OCC
InChIInChI=1S/C22H28FNO5/c1-3-28-19(26)12-18(25)24(13-14-5-9-17(23)10-6-14)21-16-8-7-15(11-16)20(21)22(27)29-4-2/h5-6,9-10,15-16,20-21H,3-4,7-8,11-13H2,1-2H3/t15-,16+,20-,21+/m1/s1
InChIKeyXYWBYHSRKCEGBG-XTCWOQMQSA-N
MW405.47 g/mol
LogP3.09
Rot. Bonds8

About ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59847838) has the molecular formula C22H28FNO5 and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59847838
Molecular FormulaC22H28FNO5
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Nameethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(F)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)OCC
InChIInChI=1S/C22H28FNO5/c1-3-28-19(26)12-18(25)24(13-14-5-9-17(23)10-6-14)21-16-8-7-15(11-16)20(21)22(27)29-4-2/h5-6,9-10,15-16,20-21H,3-4,7-8,11-13H2,1-2H3/t15-,16+,20-,21+/m1/s1
InChIKeyXYWBYHSRKCEGBG-XTCWOQMQSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58000158
ethyl (1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
CID 58000224
Ethyl 7-[(4-fluorophenyl)methylamino]tricyclo[3.2.1.02,4]octane-6-carboxylate
CID 58000282
methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339451
Methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339484
methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339513
methyl (1R,2S,3R,4S)-3-[(4-fluorobenzyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339516
Ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339536
methyl (1R,4S)-3-[(3,4-difluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339553
ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339578
(1R,2R,3S,4S)-3-(4-fluoro-benzylamino)-bicyclo[2.2.1]heptane-2-carboxylic acid ethyl ester
CID 59847791

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 59847838) is ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)CC(=O)N(Cc1ccc(F)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XYWBYHSRKCEGBG-XTCWOQMQSA-N. The full InChI is InChI=1S/C22H28FNO5/c1-3-28-19(26)12-18(25)24(13-14-5-9-17(23)10-6-14)21-16-8-7-15(11-16)20(21)22(27)29-4-2/h5-6,9-10,15-16,20-21H,3-4,7-8,11-13H2,1-2H3/t15-,16+,20-,21+/m1/s1.
What are the key properties of ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59847838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).