(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane

C17H29NO3 — CID 97371590

IUPAC(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
SMILESC=CCO[C@H]1CO[C@]2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H29NO3/c1-2-8-20-16-11-17(21-13-16)6-3-7-18(14-17)12-15-4-9-19-10-5-15/h2,15-16H,1,3-14H2/t16-,17-/m1/s1
InChIKeyNZOCQYFDIKMNNM-IAGOWNOFSA-N
MW295.42 g/mol
LogP2.24
Rot. Bonds5

About (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane

(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97371590) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID97371590
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
SMILESC=CCO[C@H]1CO[C@]2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C17H29NO3/c1-2-8-20-16-11-17(21-13-16)6-3-7-18(14-17)12-15-4-9-19-10-5-15/h2,15-16H,1,3-14H2/t16-,17-/m1/s1
InChIKeyNZOCQYFDIKMNNM-IAGOWNOFSA-N
XLogP2.24
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-9-(cyclopropylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 97371589
(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97371548
(3R,5R)-9-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 98813564
(3S,5R)-9-[(5-methylfuran-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 97371565
(3S,5S)-9-(furan-3-ylmethyl)-3-(oxan-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97475120
(3S,5R)-9-(cyclopropylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97371627
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131657230
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371852
9-(cyclobutylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 134071300
[(3S,5S)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97489662
1-[(6S)-8-[[(3S)-oxolan-3-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 124522552
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419962

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane (CID 97371590) is (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane is C=CCO[C@H]1CO[C@]2(CCCN(CC3CCOCC3)C2)C1.
What is the InChIKey of (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is NZOCQYFDIKMNNM-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-8-20-16-11-17(21-13-16)6-3-7-18(14-17)12-15-4-9-19-10-5-15/h2,15-16H,1,3-14H2/t16-,17-/m1/s1.
What are the key properties of (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane?
(3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 295.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-9-(oxan-4-ylmethyl)-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97371590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).