[4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate

C16H20ClFN2O4 — CID 95988590

IUPAC[4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@H](C)Nc1cc(OC(=O)N2CCCC2)c(F)cc1Cl
InChIInChI=1S/C16H20ClFN2O4/c1-3-23-15(21)10(2)19-13-9-14(12(18)8-11(13)17)24-16(22)20-6-4-5-7-20/h8-10,19H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyAIEDLCMQPVFSGD-JTQLQIEISA-N
MW358.80 g/mol
LogP3.44
Rot. Bonds5

About [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate

[4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate (PubChem CID 95988590) has the molecular formula C16H20ClFN2O4 and a molecular weight of 358.80 g/mol. Its IUPAC name is [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate
PubChem CID95988590
Molecular FormulaC16H20ClFN2O4
Molecular Weight358.80 g/mol
Exact Mass358.11
IUPAC Name[4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@H](C)Nc1cc(OC(=O)N2CCCC2)c(F)cc1Cl
InChIInChI=1S/C16H20ClFN2O4/c1-3-23-15(21)10(2)19-13-9-14(12(18)8-11(13)17)24-16(22)20-6-4-5-7-20/h8-10,19H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyAIEDLCMQPVFSGD-JTQLQIEISA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-5-[[2-chloro-4-fluoro-5-(piperidine-1-carbonyloxy)phenyl]disulfanyl]-2-fluorophenyl] piperidine-1-carboxylate
CID 155075221
(4-chloro-2-fluoro-5-sulfanylphenyl) 4-methylpiperazine-1-carboxylate
CID 151975964
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
N-(4-chloro-2-fluoro-5-pentoxyphenyl)piperidine-1-carboxamide
CID 13272911
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
[5-chloro-2-ethoxy-6-fluoro-3-(1-hydroxyethyl)phenyl] azetidine-1-carboxylate
CID 171745610
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate (CID 95988590) is [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate is CCOC(=O)[C@H](C)Nc1cc(OC(=O)N2CCCC2)c(F)cc1Cl.
What is the InChIKey of [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate?
The InChIKey is AIEDLCMQPVFSGD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClFN2O4/c1-3-23-15(21)10(2)19-13-9-14(12(18)8-11(13)17)24-16(22)20-6-4-5-7-20/h8-10,19H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate?
[4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate has a molecular weight of 358.80 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-fluorophenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 95988590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).