(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

C19H23NO3 — CID 95803620

IUPAC(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@]1(C[C@H]3CC[C@@H]1N3C(=O)C(C)C)O2
InChIInChI=1S/C19H23NO3/c1-11(2)18(22)20-13-5-7-17(20)19(9-13)10-15(21)14-8-12(3)4-6-16(14)23-19/h4,6,8,11,13,17H,5,7,9-10H2,1-3H3/t13-,17+,19+/m1/s1
InChIKeyJXZYYFPMWQQSMX-FMEYXAORSA-N
MW313.40 g/mol
LogP3.12
Rot. Bonds1

About (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (PubChem CID 95803620) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
PubChem CID95803620
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@]1(C[C@H]3CC[C@@H]1N3C(=O)C(C)C)O2
InChIInChI=1S/C19H23NO3/c1-11(2)18(22)20-13-5-7-17(20)19(9-13)10-15(21)14-8-12(3)4-6-16(14)23-19/h4,6,8,11,13,17H,5,7,9-10H2,1-3H3/t13-,17+,19+/m1/s1
InChIKeyJXZYYFPMWQQSMX-FMEYXAORSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559651
(1'R,2S,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559650
(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059600
(1'S,2R,4'R)-6-methylspiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95857515
(1'R,2R,5'R,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059717
(1'S,2S,5'S,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827185
(1'S,2S,5'S,6'S)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827184
(1'R,2R,5'R,6'R)-6'-(4-hydroxypiperidine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059606
7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 110223386
(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827469
(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059611
(1'S,2S,5'S,6'R)-N-cyclopentyl-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124827820

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The IUPAC name of (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (CID 95803620) is (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is Cc1ccc2c(c1)C(=O)C[C@]1(C[C@H]3CC[C@@H]1N3C(=O)C(C)C)O2.
What is the InChIKey of (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The InChIKey is JXZYYFPMWQQSMX-FMEYXAORSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11(2)18(22)20-13-5-7-17(20)19(9-13)10-15(21)14-8-12(3)4-6-16(14)23-19/h4,6,8,11,13,17H,5,7,9-10H2,1-3H3/t13-,17+,19+/m1/s1.
What are the key properties of (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
(1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one has a molecular weight of 313.40 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,4'R)-6-methyl-7'-(2-methylpropanoyl)spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 95803620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).