ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate

C21H27ClN2O4 — CID 17119264

IUPACethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H27ClN2O4/c1-2-28-21(27)17-4-3-11-24(14-17)20(26)16-9-12-23(13-10-16)19(25)15-5-7-18(22)8-6-15/h5-8,16-17H,2-4,9-14H2,1H3
InChIKeyNSPRHLSFOVIKOO-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.99
Rot. Bonds4

About ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 17119264) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID17119264
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Nameethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H27ClN2O4/c1-2-28-21(27)17-4-3-11-24(14-17)20(26)16-9-12-23(13-10-16)19(25)15-5-7-18(22)8-6-15/h5-8,16-17H,2-4,9-14H2,1H3
InChIKeyNSPRHLSFOVIKOO-UHFFFAOYSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17081710
cyanomethyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 51455141
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
(3S)-1-(4-chlorobenzoyl)-N-ethoxypiperidine-3-carboxamide
CID 94171693
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate (CID 17119264) is ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is NSPRHLSFOVIKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-2-28-21(27)17-4-3-11-24(14-17)20(26)16-9-12-23(13-10-16)19(25)15-5-7-18(22)8-6-15/h5-8,16-17H,2-4,9-14H2,1H3.
What are the key properties of ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 406.91 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 17119264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).