prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

C27H23N3O6 — CID 29056106

IUPACprop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C27H23N3O6/c1-3-13-34-24(32)21-16(2)30(14-20(31)35-15-17-9-5-4-6-10-17)25(33)27(21)19-12-8-7-11-18(19)22-23(27)29-26(28)36-22/h3-12H,1,13-15H2,2H3,(H2,28,29)/t27-/m0/s1
InChIKeyFRSUPMRZPTZQCX-MHZLTWQESA-N
MW485.50 g/mol
LogP3.11
Rot. Bonds7

About prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (PubChem CID 29056106) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
PubChem CID29056106
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Nameprop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C27H23N3O6/c1-3-13-34-24(32)21-16(2)30(14-20(31)35-15-17-9-5-4-6-10-17)25(33)27(21)19-12-8-7-11-18(19)22-23(27)29-26(28)36-22/h3-12H,1,13-15H2,2H3,(H2,28,29)/t27-/m0/s1
InChIKeyFRSUPMRZPTZQCX-MHZLTWQESA-N
XLogP3.11
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 28697868
ethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 28697862
benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056079
benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056089
ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29093481
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272891
dimethyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3818840
5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272946
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
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
(3R)-2'-amino-1,6,6-trimethylspiro[5,7-dihydroindole-3,4'-indeno[2,1-d][1,3]oxazole]-2,4-dione
CID 29055361
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (CID 29056106) is prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is C=CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12.
What is the InChIKey of prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is FRSUPMRZPTZQCX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23N3O6/c1-3-13-34-24(32)21-16(2)30(14-20(31)35-15-17-9-5-4-6-10-17)25(33)27(21)19-12-8-7-11-18(19)22-23(27)29-26(28)36-22/h3-12H,1,13-15H2,2H3,(H2,28,29)/t27-/m0/s1.
What are the key properties of prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxo-1'-(2-oxo-2-phenylmethoxyethyl)spiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 29056106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).