(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one

C21H28N2O2 — CID 97495559

IUPAC(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESC=CCN1C(=O)CCC[C@@]12CCCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C21H28N2O2/c1-2-15-23-20(25)10-6-13-21(23)14-7-16-22(17-21)19(24)12-11-18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-17H2/t21-/m0/s1
InChIKeyGTMRHYMTAVKRJI-NRFANRHFSA-N
MW340.47 g/mol
LogP3.18
Rot. Bonds5

About (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one

(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 97495559) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID97495559
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESC=CCN1C(=O)CCC[C@@]12CCCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C21H28N2O2/c1-2-15-23-20(25)10-6-13-21(23)14-7-16-22(17-21)19(24)12-11-18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-17H2/t21-/m0/s1
InChIKeyGTMRHYMTAVKRJI-NRFANRHFSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-oxo-1-prop-2-enyl-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 134070535
(6R)-8-[2-(4-methoxyphenyl)acetyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97398658
8-(3-chlorobenzoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131644825
(6S)-8-(5-methylpyrazine-2-carbonyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97398639
(6R)-1-prop-2-enyl-8-(quinoline-6-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495568
8-(2-fluorophenyl)sulfonyl-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 134070540
8-(1H-indole-5-carbonyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131655985
9-(3-methoxypropanoyl)-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one
CID 97450555
1-prop-2-enyl-8-thiophen-2-ylsulfonyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131652177
6-[(4-fluorophenyl)methyl]-10-(3-phenylpropanoyl)-2-oxa-6,10-diazaspiro[4.6]undecan-7-one
CID 146066809
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131646426

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one (CID 97495559) is (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one is C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)CCc1ccccc1)C2.
What is the InChIKey of (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is GTMRHYMTAVKRJI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-15-23-20(25)10-6-13-21(23)14-7-16-22(17-21)19(24)12-11-18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-17H2/t21-/m0/s1.
What are the key properties of (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 97495559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).