ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate

C18H24FNO2 — CID 10990395

IUPACethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C[C@@H]2F)CC1
InChIInChI=1S/C18H24FNO2/c1-3-22-17(21)18(9-10-18)15-11-20(12-16(15)19)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyJMGASJSYPNCYSH-BPUTZDHNSA-N
MW305.39 g/mol
LogP3.36
Rot. Bonds5

About ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate

ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 10990395) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
PubChem CID10990395
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Nameethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C[C@@H]2F)CC1
InChIInChI=1S/C18H24FNO2/c1-3-22-17(21)18(9-10-18)15-11-20(12-16(15)19)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyJMGASJSYPNCYSH-BPUTZDHNSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate (CID 10990395) is ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C[C@@H]2F)CC1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is JMGASJSYPNCYSH-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-3-22-17(21)18(9-10-18)15-11-20(12-16(15)19)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S,4R)-4-fluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10990395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).