ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate

C22H39N3O4 — CID 138685303

IUPACethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C22H39N3O4/c1-6-29-22(28)17-7-10-24(11-8-17)21(27)19(14-16(4)5)25-12-9-23-18(20(25)26)13-15(2)3/h15-19,23H,6-14H2,1-5H3/t18-,19?/m0/s1
InChIKeyHNDUTVRDJPYIAT-OYKVQYDMSA-N
MW409.57 g/mol
LogP2.05
Rot. Bonds8

About ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate

ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate (PubChem CID 138685303) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate
PubChem CID138685303
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Nameethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C22H39N3O4/c1-6-29-22(28)17-7-10-24(11-8-17)21(27)19(14-16(4)5)25-12-9-23-18(20(25)26)13-15(2)3/h15-19,23H,6-14H2,1-5H3/t18-,19?/m0/s1
InChIKeyHNDUTVRDJPYIAT-OYKVQYDMSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate (CID 138685303) is ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
The InChIKey is HNDUTVRDJPYIAT-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-6-29-22(28)17-7-10-24(11-8-17)21(27)19(14-16(4)5)25-12-9-23-18(20(25)26)13-15(2)3/h15-19,23H,6-14H2,1-5H3/t18-,19?/m0/s1.
What are the key properties of ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 138685303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).