ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

C23H37N3O3 — CID 26278265

IUPACethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C[C@@H]2CC=CCC2)CC3)CC1
InChIInChI=1S/C23H37N3O3/c1-2-29-22(28)26-12-8-19(9-13-26)24-21(27)20-16-23(20)10-14-25(15-11-23)17-18-6-4-3-5-7-18/h3-4,18-20H,2,5-17H2,1H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyRRTYXIISTKYERG-UYAOXDASSA-N
MW403.57 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 26278265) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID26278265
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nameethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C[C@@H]2CC=CCC2)CC3)CC1
InChIInChI=1S/C23H37N3O3/c1-2-29-22(28)26-12-8-19(9-13-26)24-21(27)20-16-23(20)10-14-25(15-11-23)17-18-6-4-3-5-7-18/h3-4,18-20H,2,5-17H2,1H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyRRTYXIISTKYERG-UYAOXDASSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2R)-6-[(3R)-3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26282736
ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45168562
ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 25290631
ethyl 4-[[6-[2-(cyclohexen-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45240534
ethyl 4-[[(2R)-6-(3-phenoxypropanoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42539034
ethyl 4-[[(2R)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 125165941
ethyl 4-[[(2R)-6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42418958
ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45200006
ethyl 4-[[6-(4-pyrrolidin-1-ylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45215721
6-(cyclohex-3-en-1-ylmethyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126467319
ethyl 4-[[(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26354667
ethyl 4-[[6-(quinolin-7-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 118754894

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 26278265) is ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C[C@@H]2CC=CCC2)CC3)CC1.
What is the InChIKey of ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is RRTYXIISTKYERG-UYAOXDASSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-2-29-22(28)26-12-8-19(9-13-26)24-21(27)20-16-23(20)10-14-25(15-11-23)17-18-6-4-3-5-7-18/h3-4,18-20H,2,5-17H2,1H3,(H,24,27)/t18-,20-/m1/s1.
What are the key properties of ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 26278265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).