ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate

C21H28N2O5 — CID 42191586

IUPACethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C21H28N2O5/c1-3-28-20(26)21(14-15-4-6-16(27-2)7-5-15)10-12-23(13-11-21)19(25)17-8-9-18(24)22-17/h4-7,17H,3,8-14H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyWQSZJURCRIDZJV-KRWDZBQOSA-N
MW388.46 g/mol
LogP1.69
Rot. Bonds6

About ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate

ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 42191586) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
PubChem CID42191586
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C21H28N2O5/c1-3-28-20(26)21(14-15-4-6-16(27-2)7-5-15)10-12-23(13-11-21)19(25)17-8-9-18(24)22-17/h4-7,17H,3,8-14H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyWQSZJURCRIDZJV-KRWDZBQOSA-N
XLogP1.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
CID 42360252
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate
CID 25298390
(3S)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 92596864
ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
CID 24790280
ethyl 1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25381536
ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
CID 45231554
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322193
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110689654
(5S)-5-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 129368292
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate (CID 42191586) is ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCC(=O)N2)CC1.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is WQSZJURCRIDZJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-28-20(26)21(14-15-4-6-16(27-2)7-5-15)10-12-23(13-11-21)19(25)17-8-9-18(24)22-17/h4-7,17H,3,8-14H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate?
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42191586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).