ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate

C28H29ClFN3O5 — CID 98341712

IUPACethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(c3ccc(F)c(Cl)c3)C4=O)C2)C1
InChIInChI=1S/C28H29ClFN3O5/c1-2-38-28(37)18-7-5-13-32(16-18)25(34)17-6-4-12-31(15-17)23-9-3-8-20-24(23)27(36)33(26(20)35)19-10-11-22(30)21(29)14-19/h3,8-11,14,17-18H,2,4-7,12-13,15-16H2,1H3/t17-,18+/m0/s1
InChIKeyHFGHCQHVLJNEDT-ZWKOTPCHSA-N
MW542.01 g/mol
LogP4.30
Rot. Bonds5

About ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 98341712) has the molecular formula C28H29ClFN3O5 and a molecular weight of 542.01 g/mol. Its IUPAC name is ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID98341712
Molecular FormulaC28H29ClFN3O5
Molecular Weight542.01 g/mol
Exact Mass541.18
IUPAC Nameethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(c3ccc(F)c(Cl)c3)C4=O)C2)C1
InChIInChI=1S/C28H29ClFN3O5/c1-2-38-28(37)18-7-5-13-32(16-18)25(34)17-6-4-12-31(15-17)23-9-3-8-20-24(23)27(36)33(26(20)35)19-10-11-22(30)21(29)14-19/h3,8-11,14,17-18H,2,4-7,12-13,15-16H2,1H3/t17-,18+/m0/s1
InChIKeyHFGHCQHVLJNEDT-ZWKOTPCHSA-N
XLogP4.30
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 125157127
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9352146
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45173908
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
ethyl (3S)-1-[1,3-dioxo-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-6-carbonyl]piperidine-3-carboxylate
CID 98389025
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate (CID 98341712) is ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(c3ccc(F)c(Cl)c3)C4=O)C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is HFGHCQHVLJNEDT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H29ClFN3O5/c1-2-38-28(37)18-7-5-13-32(16-18)25(34)17-6-4-12-31(15-17)23-9-3-8-20-24(23)27(36)33(26(20)35)19-10-11-22(30)21(29)14-19/h3,8-11,14,17-18H,2,4-7,12-13,15-16H2,1H3/t17-,18+/m0/s1.
What are the key properties of ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 542.01 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98341712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).