ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H28FNO3 — CID 164691847

IUPACethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C21H28FNO3/c1-3-21(20(25)26-4-2)14-17-12-13-18(21)23(17)19(24)7-5-6-15-8-10-16(22)11-9-15/h8-11,17-18H,3-7,12-14H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeySCKDKRBKDCRFDQ-LQWHRVPQSA-N
MW361.46 g/mol
LogP3.87
Rot. Bonds7

About ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164691847) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164691847
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C21H28FNO3/c1-3-21(20(25)26-4-2)14-17-12-13-18(21)23(17)19(24)7-5-6-15-8-10-16(22)11-9-15/h8-11,17-18H,3-7,12-14H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeySCKDKRBKDCRFDQ-LQWHRVPQSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164691847) is ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)CCCc1ccc(F)cc1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SCKDKRBKDCRFDQ-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-3-21(20(25)26-4-2)14-17-12-13-18(21)23(17)19(24)7-5-6-15-8-10-16(22)11-9-15/h8-11,17-18H,3-7,12-14H2,1-2H3/t17-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-[4-(4-fluorophenyl)butanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164691847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).