ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate

C19H21NO3 — CID 7120407

IUPACethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate
SMILESCCOC(=O)CC1=NC(C)(C)C[C@@]12C=CC(=O)c1ccccc12
InChIInChI=1S/C19H21NO3/c1-4-23-17(22)11-16-19(12-18(2,3)20-16)10-9-15(21)13-7-5-6-8-14(13)19/h5-10H,4,11-12H2,1-3H3/t19-/m1/s1
InChIKeyRVVAJMGIBWXRSZ-LJQANCHMSA-N
MW311.38 g/mol
LogP3.25
Rot. Bonds3

About ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate

ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate (PubChem CID 7120407) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate
PubChem CID7120407
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate
SMILESCCOC(=O)CC1=NC(C)(C)C[C@@]12C=CC(=O)c1ccccc12
InChIInChI=1S/C19H21NO3/c1-4-23-17(22)11-16-19(12-18(2,3)20-16)10-9-15(21)13-7-5-6-8-14(13)19/h5-10H,4,11-12H2,1-3H3/t19-/m1/s1
InChIKeyRVVAJMGIBWXRSZ-LJQANCHMSA-N
XLogP3.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate with MolForge

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Related Compounds

Tgg-II-23A
CID 370786
1-(4,4-Dimethyl-4,5-dihydro-2-oxazolyl)-1-methyl-2-methoxynaphthalen-4(1H)-one
CID 370783
1-(4,4-dimethyl-5H-oxazol-2-yl)-1-methyl-naphthalen-2-one
CID 455270
2',5',5'-Trimethyl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 3964479
1-(4-(Tert-butyl)phenyl)-2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)ethanone
CID 7471343
4-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-3-methoxy-4-(4-methyl-3-pentenyl)-1(4H)-naphthalenone
CID 370788
ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
CID 3097506
Ethyl 5-(2-ethoxy-2-oxoethyl)-12-fluoro-6-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-6-carboxylate
CID 70567453
2'-Benzyl-5',5'-dimethyl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 129745456
5',5'-Dimethyl-2'-(1-phenylpentyl)-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 129746151
(e)-5',5'-Dimethyl-2'-styryl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 129756659
ethyl 2-[2-(5-oxo-5-phenylpentyl)-3,4-dihydro-2H-pyrrol-5-yl]acetate
CID 135031561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate (CID 7120407) is ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate is CCOC(=O)CC1=NC(C)(C)C[C@@]12C=CC(=O)c1ccccc12.
What is the InChIKey of ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate?
The InChIKey is RVVAJMGIBWXRSZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21NO3/c1-4-23-17(22)11-16-19(12-18(2,3)20-16)10-9-15(21)13-7-5-6-8-14(13)19/h5-10H,4,11-12H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate?
ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate is sourced from PubChem (CID 7120407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).