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

C18H21NO4 — CID 124790590

IUPAC(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCOCCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C18H21NO4/c1-22-9-8-19-17(21)15-12-6-7-18(16(12)15)10-13(20)11-4-2-3-5-14(11)23-18/h2-5,12,15-16H,6-10H2,1H3,(H,19,21)/t12-,15+,16-,18-/m0/s1
InChIKeyJRWGLKYHASZWMV-AWOKKLPBSA-N
MW315.37 g/mol
LogP1.81
Rot. Bonds4

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

(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 124790590) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID124790590
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCOCCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C18H21NO4/c1-22-9-8-19-17(21)15-12-6-7-18(16(12)15)10-13(20)11-4-2-3-5-14(11)23-18/h2-5,12,15-16H,6-10H2,1H3,(H,19,21)/t12-,15+,16-,18-/m0/s1
InChIKeyJRWGLKYHASZWMV-AWOKKLPBSA-N
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213735
(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059421
N-(2-amino-2-oxoethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213736
(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
N-tert-butyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213534
(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
(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'R,2S,5'R,6'R)-N-cyclopentyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059258
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,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
(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124808748

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (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) is (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is COCCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21.
What is the InChIKey of (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is JRWGLKYHASZWMV-AWOKKLPBSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-9-8-19-17(21)15-12-6-7-18(16(12)15)10-13(20)11-4-2-3-5-14(11)23-18/h2-5,12,15-16H,6-10H2,1H3,(H,19,21)/t12-,15+,16-,18-/m0/s1.
What are the key properties of (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 124790590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).