(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane

C22H33NO3 — CID 97418922

IUPAC(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccccc1CN1CCC2(CC1)C[C@@H](OCC1CCOCC1)CO2
InChIInChI=1S/C22H33NO3/c1-18-4-2-3-5-20(18)15-23-10-8-22(9-11-23)14-21(17-26-22)25-16-19-6-12-24-13-7-19/h2-5,19,21H,6-17H2,1H3/t21-/m1/s1
InChIKeyRQSUKJOCFFNXEA-OAQYLSRUSA-N
MW359.51 g/mol
LogP3.56
Rot. Bonds5

About (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane

(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97418922) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97418922
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccccc1CN1CCC2(CC1)C[C@@H](OCC1CCOCC1)CO2
InChIInChI=1S/C22H33NO3/c1-18-4-2-3-5-20(18)15-23-10-8-22(9-11-23)14-21(17-26-22)25-16-19-6-12-24-13-7-19/h2-5,19,21H,6-17H2,1H3/t21-/m1/s1
InChIKeyRQSUKJOCFFNXEA-OAQYLSRUSA-N
XLogP3.56
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418757
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419962
8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131639785
(3S,5S)-3-(cyclopropylmethoxy)-7-[(2-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97477567
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
3-(cyclopropylmethoxy)-8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131639428
N-cyclopropyl-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 146475898
(3R)-8-ethylsulfonyl-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474992
(3S)-3-(cyclopropylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97477123
(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418851
(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97419940
(3S)-3-(cyclobutylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419173

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane (CID 97418922) is (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is Cc1ccccc1CN1CCC2(CC1)C[C@@H](OCC1CCOCC1)CO2.
What is the InChIKey of (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is RQSUKJOCFFNXEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H33NO3/c1-18-4-2-3-5-20(18)15-23-10-8-22(9-11-23)14-21(17-26-22)25-16-19-6-12-24-13-7-19/h2-5,19,21H,6-17H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane?
(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 359.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97418922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).