(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

C21H31NO3 — CID 97419962

IUPAC(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccc(CN2CC[C@]3(C[C@@H](OCC4CCOCC4)CO3)C2)cc1
InChIInChI=1S/C21H31NO3/c1-17-2-4-18(5-3-17)13-22-9-8-21(16-22)12-20(15-25-21)24-14-19-6-10-23-11-7-19/h2-5,19-20H,6-16H2,1H3/t20-,21+/m1/s1
InChIKeyYSIWYTKHRLMRQG-RTWAWAEBSA-N
MW345.48 g/mol
LogP3.17
Rot. Bonds5

About (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97419962) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97419962
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccc(CN2CC[C@]3(C[C@@H](OCC4CCOCC4)CO3)C2)cc1
InChIInChI=1S/C21H31NO3/c1-17-2-4-18(5-3-17)13-22-9-8-21(16-22)12-20(15-25-21)24-14-19-6-10-23-11-7-19/h2-5,19-20H,6-16H2,1H3/t20-,21+/m1/s1
InChIKeyYSIWYTKHRLMRQG-RTWAWAEBSA-N
XLogP3.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane with MolForge

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Related Compounds

(3S,5S)-9-(furan-3-ylmethyl)-3-(oxan-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97475120
(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418922
(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97419940
3-(cyclopropylmethoxy)-7-[(6-methyl-2-pyridinyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 134076676
(3S,5S)-3-(cyclopropylmethoxy)-7-[(2-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97477567
(3S)-3-(cyclopropylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97477123
(3S)-3-(cyclobutylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419173
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
(3R)-8-ethylsulfonyl-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474992
(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418851
(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419175
(8R)-2-(furan-3-ylmethyl)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124805158

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (CID 97419962) is (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is Cc1ccc(CN2CC[C@]3(C[C@@H](OCC4CCOCC4)CO3)C2)cc1.
What is the InChIKey of (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is YSIWYTKHRLMRQG-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H31NO3/c1-17-2-4-18(5-3-17)13-22-9-8-21(16-22)12-20(15-25-21)24-14-19-6-10-23-11-7-19/h2-5,19-20H,6-16H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 345.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).