(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H32N2O3 — CID 145311408

IUPAC(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C[C@@H]1OC2(CCN(CCOC(C)C)CC2)CN(C(C)C)C1=O
InChIInChI=1S/C18H32N2O3/c1-6-16-17(21)20(14(2)3)13-18(23-16)7-9-19(10-8-18)11-12-22-15(4)5/h6,14-16H,1,7-13H2,2-5H3/t16-/m0/s1
InChIKeyJRHJCJXMNQDBHB-INIZCTEOSA-N
MW324.47 g/mol
LogP2.07
Rot. Bonds6

About (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 145311408) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID145311408
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C[C@@H]1OC2(CCN(CCOC(C)C)CC2)CN(C(C)C)C1=O
InChIInChI=1S/C18H32N2O3/c1-6-16-17(21)20(14(2)3)13-18(23-16)7-9-19(10-8-18)11-12-22-15(4)5/h6,14-16H,1,7-13H2,2-5H3/t16-/m0/s1
InChIKeyJRHJCJXMNQDBHB-INIZCTEOSA-N
XLogP2.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 145311408) is (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C[C@@H]1OC2(CCN(CCOC(C)C)CC2)CN(C(C)C)C1=O.
What is the InChIKey of (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JRHJCJXMNQDBHB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-6-16-17(21)20(14(2)3)13-18(23-16)7-9-19(10-8-18)11-12-22-15(4)5/h6,14-16H,1,7-13H2,2-5H3/t16-/m0/s1.
What are the key properties of (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 324.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-4-propan-2-yl-9-(2-propan-2-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 145311408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).