(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one

C19H24N2O2 — CID 171152086

IUPAC(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESC[C@@H]1N(C(=O)C=Cc2ccccc2)CCC[C@@]12CCCNC2=O
InChIInChI=1S/C19H24N2O2/c1-15-19(11-5-13-20-18(19)23)12-6-14-21(15)17(22)10-9-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,20,23)/t15-,19-/m0/s1
InChIKeyHNRFLQDCWBTJAD-KXBFYZLASA-N
MW312.41 g/mol
LogP2.61
Rot. Bonds2

About (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one

(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 171152086) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID171152086
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESC[C@@H]1N(C(=O)C=Cc2ccccc2)CCC[C@@]12CCCNC2=O
InChIInChI=1S/C19H24N2O2/c1-15-19(11-5-13-20-18(19)23)12-6-14-21(15)17(22)10-9-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,20,23)/t15-,19-/m0/s1
InChIKeyHNRFLQDCWBTJAD-KXBFYZLASA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one (CID 171152086) is (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one is C[C@@H]1N(C(=O)C=Cc2ccccc2)CCC[C@@]12CCCNC2=O.
What is the InChIKey of (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is HNRFLQDCWBTJAD-KXBFYZLASA-N. The full InChI is InChI=1S/C19H24N2O2/c1-15-19(11-5-13-20-18(19)23)12-6-14-21(15)17(22)10-9-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,20,23)/t15-,19-/m0/s1.
What are the key properties of (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one?
(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 312.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 171152086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).