[(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C21H30F2N2O3 — CID 138007519

IUPAC[(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCC1(C(=O)N2CCOC3(CCN(C(=O)[C@H]4C[C@@H]4C(F)F)CC3)C2)CC=CCC1
InChIInChI=1S/C21H30F2N2O3/c1-20(5-3-2-4-6-20)19(27)25-11-12-28-21(14-25)7-9-24(10-8-21)18(26)16-13-15(16)17(22)23/h2-3,15-17H,4-14H2,1H3/t15-,16-,20?/m0/s1
InChIKeyYPMAXOBGIHVWFD-GLBCWIETSA-N
MW396.48 g/mol
LogP2.85
Rot. Bonds3

About [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

[(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 138007519) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID138007519
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC Name[(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCC1(C(=O)N2CCOC3(CCN(C(=O)[C@H]4C[C@@H]4C(F)F)CC3)C2)CC=CCC1
InChIInChI=1S/C21H30F2N2O3/c1-20(5-3-2-4-6-20)19(27)25-11-12-28-21(14-25)7-9-24(10-8-21)18(26)16-13-15(16)17(22)23/h2-3,15-17H,4-14H2,1H3/t15-,16-,20?/m0/s1
InChIKeyYPMAXOBGIHVWFD-GLBCWIETSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 138007519) is [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is CC1(C(=O)N2CCOC3(CCN(C(=O)[C@H]4C[C@@H]4C(F)F)CC3)C2)CC=CCC1.
What is the InChIKey of [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is YPMAXOBGIHVWFD-GLBCWIETSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-20(5-3-2-4-6-20)19(27)25-11-12-28-21(14-25)7-9-24(10-8-21)18(26)16-13-15(16)17(22)23/h2-3,15-17H,4-14H2,1H3/t15-,16-,20?/m0/s1.
What are the key properties of [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
[(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 396.48 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(difluoromethyl)cyclopropyl]-[4-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 138007519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).