ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate

C19H24FNO3 — CID 53650331

IUPACethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCC1)C2CN(C(=O)C2F)[C@@H](C)C3=CC=CC=C3
InChIInChI=1S/C19H24FNO3/c1-3-24-18(23)19(10-7-11-19)15-12-21(17(22)16(15)20)13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3/t13-,15?,16?/m0/s1
InChIKeyAMFNVMWTXUFHQB-JEYLPNPQSA-N
MW333.40 g/mol
LogP3.10
Rot. Bonds6

About ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate

ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate (PubChem CID 53650331) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
PubChem CID53650331
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nameethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCC1)C2CN(C(=O)C2F)[C@@H](C)C3=CC=CC=C3
InChIInChI=1S/C19H24FNO3/c1-3-24-18(23)19(10-7-11-19)15-12-21(17(22)16(15)20)13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3/t13-,15?,16?/m0/s1
InChIKeyAMFNVMWTXUFHQB-JEYLPNPQSA-N
XLogP3.10
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity485

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate (CID 53650331) is ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(CCC1)C2CN(C(=O)C2F)[C@@H](C)C3=CC=CC=C3.
What is the InChIKey of ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate?
The InChIKey is AMFNVMWTXUFHQB-JEYLPNPQSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-3-24-18(23)19(10-7-11-19)15-12-21(17(22)16(15)20)13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3/t13-,15?,16?/m0/s1.
What are the key properties of ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate?
ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 53650331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).