(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

C18H21NO3 — CID 92580086

IUPAC(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCC(C)NC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C18H21NO3/c1-10(2)19-17(21)15-12-7-8-18(16(12)15)9-13(20)11-5-3-4-6-14(11)22-18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,19,21)/t12-,15+,16-,18+/m0/s1
InChIKeyQCZUMICRMZXSEL-OBZJAWTPSA-N
MW299.37 g/mol
LogP2.57
Rot. Bonds2

About (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 92580086) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID92580086
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCC(C)NC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C18H21NO3/c1-10(2)19-17(21)15-12-7-8-18(16(12)15)9-13(20)11-5-3-4-6-14(11)22-18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,19,21)/t12-,15+,16-,18+/m0/s1
InChIKeyQCZUMICRMZXSEL-OBZJAWTPSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1'R,2R,5'R,6'R)-4-oxo-N-[(1S)-1-phenylethyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124824885
N-tert-butyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213534
(1'R,2S,5'R,6'R)-N-cyclopentyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059258
N-(2-amino-2-oxoethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213736
(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124790590
ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
CID 124824195
(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059416
(1'S,2S,5'R,6'R)-N-[(2,6-dimethoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124797671
(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124913708
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213735
(1'S,2S,5'R,6'R)-N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124799546
(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124791528

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (CID 92580086) is (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is CC(C)NC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21.
What is the InChIKey of (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is QCZUMICRMZXSEL-OBZJAWTPSA-N. The full InChI is InChI=1S/C18H21NO3/c1-10(2)19-17(21)15-12-7-8-18(16(12)15)9-13(20)11-5-3-4-6-14(11)22-18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,19,21)/t12-,15+,16-,18+/m0/s1.
What are the key properties of (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 92580086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).