ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate

C22H30N2O5 — CID 42360252

IUPACethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C22H30N2O5/c1-3-29-21(27)22(15-16-4-7-18(28-2)8-5-16)10-12-24(13-11-22)20(26)14-17-6-9-19(25)23-17/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyPMWJZQCVNUFDSO-KRWDZBQOSA-N
MW402.49 g/mol
LogP2.08
Rot. Bonds7

About ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate

ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate (PubChem CID 42360252) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
PubChem CID42360252
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nameethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C22H30N2O5/c1-3-29-21(27)22(15-16-4-7-18(28-2)8-5-16)10-12-24(13-11-22)20(26)14-17-6-9-19(25)23-17/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyPMWJZQCVNUFDSO-KRWDZBQOSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate (CID 42360252) is ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C[C@@H]2CCC(=O)N2)CC1.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is PMWJZQCVNUFDSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-3-29-21(27)22(15-16-4-7-18(28-2)8-5-16)10-12-24(13-11-22)20(26)14-17-6-9-19(25)23-17/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate?
ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 2.08, 7 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-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 42360252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).