(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one

C20H30N2O5 — CID 164595799

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)N2CCC3(CCOCC3)C2)cc1C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C20H30N2O5/c1-19(2,13-23)17(25)16(24)15-10-14(11-21(15)3)18(26)22-7-4-20(12-22)5-8-27-9-6-20/h10-11,17,23,25H,4-9,12-13H2,1-3H3/t17-/m0/s1
InChIKeyJDOGOAZAOVQPFE-KRWDZBQOSA-N
MW378.47 g/mol
LogP1.23
Rot. Bonds5

About (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one

(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one (PubChem CID 164595799) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one
PubChem CID164595799
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one
SMILESCn1cc(C(=O)N2CCC3(CCOCC3)C2)cc1C(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C20H30N2O5/c1-19(2,13-23)17(25)16(24)15-10-14(11-21(15)3)18(26)22-7-4-20(12-22)5-8-27-9-6-20/h10-11,17,23,25H,4-9,12-13H2,1-3H3/t17-/m0/s1
InChIKeyJDOGOAZAOVQPFE-KRWDZBQOSA-N
XLogP1.23
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one (CID 164595799) is (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one is Cn1cc(C(=O)N2CCC3(CCOCC3)C2)cc1C(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one?
The InChIKey is JDOGOAZAOVQPFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-19(2,13-23)17(25)16(24)15-10-14(11-21(15)3)18(26)22-7-4-20(12-22)5-8-27-9-6-20/h10-11,17,23,25H,4-9,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one?
(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one has a molecular weight of 378.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 164595799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).