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

C18H23F2NO2 — CID 11023744

IUPACethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)CC2(F)F)CC1
InChIInChI=1S/C18H23F2NO2/c1-3-23-16(22)17(9-10-17)15-11-21(12-18(15,19)20)13(2)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyHLUARAGWCJBOOR-DZGCQCFKSA-N
MW323.38 g/mol
LogP3.66
Rot. Bonds5

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

ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 11023744) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
PubChem CID11023744
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Nameethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)CC2(F)F)CC1
InChIInChI=1S/C18H23F2NO2/c1-3-23-16(22)17(9-10-17)15-11-21(12-18(15,19)20)13(2)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyHLUARAGWCJBOOR-DZGCQCFKSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate (CID 11023744) is ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)CC2(F)F)CC1.
What is the InChIKey of ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is HLUARAGWCJBOOR-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-3-23-16(22)17(9-10-17)15-11-21(12-18(15,19)20)13(2)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-4,4-difluoro-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11023744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).