ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

C21H31N3O4 — CID 26330192

IUPACethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)C2=CCCC2)CC3)CC1
InChIInChI=1S/C21H31N3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)17-15-21(17)7-9-22(10-8-21)18(25)16-5-3-4-6-16/h5,17H,2-4,6-15H2,1H3/t17-/m1/s1
InChIKeyFPOWKUISWQWDLL-QGZVFWFLSA-N
MW389.50 g/mol
LogP2.03
Rot. Bonds3

About ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (PubChem CID 26330192) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
PubChem CID26330192
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)C2=CCCC2)CC3)CC1
InChIInChI=1S/C21H31N3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)17-15-21(17)7-9-22(10-8-21)18(25)16-5-3-4-6-16/h5,17H,2-4,6-15H2,1H3/t17-/m1/s1
InChIKeyFPOWKUISWQWDLL-QGZVFWFLSA-N
XLogP2.03
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (CID 26330192) is ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)C2=CCCC2)CC3)CC1.
What is the InChIKey of ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is FPOWKUISWQWDLL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)17-15-21(17)7-9-22(10-8-21)18(25)16-5-3-4-6-16/h5,17H,2-4,6-15H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-6-(cyclopentene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 26330192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).