ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate

C19H23ClN2O4 — CID 29206229

IUPACethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)C1
InChIInChI=1S/C19H23ClN2O4/c1-2-26-19(25)14-5-3-9-21(12-14)18(24)13-7-8-15(20)16(11-13)22-10-4-6-17(22)23/h7-8,11,14H,2-6,9-10,12H2,1H3/t14-/m1/s1
InChIKeyIFEHISDPHRZVOY-CQSZACIVSA-N
MW378.86 g/mol
LogP2.88
Rot. Bonds4

About ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 29206229) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
PubChem CID29206229
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Nameethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)C1
InChIInChI=1S/C19H23ClN2O4/c1-2-26-19(25)14-5-3-9-21(12-14)18(24)13-7-8-15(20)16(11-13)22-10-4-6-17(22)23/h7-8,11,14H,2-6,9-10,12H2,1H3/t14-/m1/s1
InChIKeyIFEHISDPHRZVOY-CQSZACIVSA-N
XLogP2.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
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CID 42524067
ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate
CID 46306978
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
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1-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
CID 17474999
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CID 107074308
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CID 46418772
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxylate
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ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
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CID 52510977

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate (CID 29206229) is ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)C1.
What is the InChIKey of ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is IFEHISDPHRZVOY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-2-26-19(25)14-5-3-9-21(12-14)18(24)13-7-8-15(20)16(11-13)22-10-4-6-17(22)23/h7-8,11,14H,2-6,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 29206229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).