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

C20H26N2O4 — CID 55377333

IUPACethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CN3CCCC3=O)cc2)C1
InChIInChI=1S/C20H26N2O4/c1-2-26-20(25)17-5-3-12-22(14-17)19(24)16-9-7-15(8-10-16)13-21-11-4-6-18(21)23/h7-10,17H,2-6,11-14H2,1H3
InChIKeyPNQNQQRFTMYRQT-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.22
Rot. Bonds5

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

ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 55377333) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
PubChem CID55377333
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CN3CCCC3=O)cc2)C1
InChIInChI=1S/C20H26N2O4/c1-2-26-20(25)17-5-3-12-22(14-17)19(24)16-9-7-15(8-10-16)13-21-11-4-6-18(21)23/h7-10,17H,2-6,11-14H2,1H3
InChIKeyPNQNQQRFTMYRQT-UHFFFAOYSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-[N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993138
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
1-[[4-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 119595515
ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 20920046
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 4201140

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate (CID 55377333) is ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CN3CCCC3=O)cc2)C1.
What is the InChIKey of ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is PNQNQQRFTMYRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-2-26-20(25)17-5-3-12-22(14-17)19(24)16-9-7-15(8-10-16)13-21-11-4-6-18(21)23/h7-10,17H,2-6,11-14H2,1H3.
What are the key properties of ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55377333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).