3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate

C21H22N2O6 — CID 7266562

IUPAC3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)N(C)C(=O)[C@]12C(C(=O)OCC)=C(N)Oc1ccccc12
InChIInChI=1S/C21H22N2O6/c1-5-11-28-18(24)15-12(3)23(4)20(26)21(15)13-9-7-8-10-14(13)29-17(22)16(21)19(25)27-6-2/h5,7-10H,1,6,11,22H2,2-4H3/t21-/m0/s1
InChIKeyVIQAULRNCXAIFQ-NRFANRHFSA-N
MW398.42 g/mol
LogP1.53
Rot. Bonds5

About 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate

3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate (PubChem CID 7266562) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate
PubChem CID7266562
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)N(C)C(=O)[C@]12C(C(=O)OCC)=C(N)Oc1ccccc12
InChIInChI=1S/C21H22N2O6/c1-5-11-28-18(24)15-12(3)23(4)20(26)21(15)13-9-7-8-10-14(13)29-17(22)16(21)19(25)27-6-2/h5,7-10H,1,6,11,22H2,2-4H3/t21-/m0/s1
InChIKeyVIQAULRNCXAIFQ-NRFANRHFSA-N
XLogP1.53
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
ethyl 2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carboxylate
CID 2969544
3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
CID 3159220
propan-2-yl 2-amino-3-cyano-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 3159133
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215541
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
3-O'-ethyl 3-O-(2-methoxyethyl) (4R)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
CID 7266547
3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
CID 7266668
tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266516

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?
The IUPAC name of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate (CID 7266562) is 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate is C=CCOC(=O)C1=C(C)N(C)C(=O)[C@]12C(C(=O)OCC)=C(N)Oc1ccccc12.
What is the InChIKey of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?
The InChIKey is VIQAULRNCXAIFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-5-11-28-18(24)15-12(3)23(4)20(26)21(15)13-9-7-8-10-14(13)29-17(22)16(21)19(25)27-6-2/h5,7-10H,1,6,11,22H2,2-4H3/t21-/m0/s1.
What are the key properties of 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate?
3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3,3'-dicarboxylate is sourced from PubChem (CID 7266562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).