benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

C23H19N3O4 — CID 29056079

IUPACbenzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)N1C)c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C23H19N3O4/c1-13-17(20(27)29-12-14-8-4-3-5-9-14)23(21(28)26(13)2)16-11-7-6-10-15(16)18-19(23)25-22(24)30-18/h3-11H,12H2,1-2H3,(H2,24,25)/t23-/m1/s1
InChIKeyDJKZAPBOBDOHBB-HSZRJFAPSA-N
MW401.42 g/mol
LogP3.01
Rot. Bonds3

About benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (PubChem CID 29056079) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
PubChem CID29056079
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namebenzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)N1C)c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C23H19N3O4/c1-13-17(20(27)29-12-14-8-4-3-5-9-14)23(21(28)26(13)2)16-11-7-6-10-15(16)18-19(23)25-22(24)30-18/h3-11H,12H2,1-2H3,(H2,24,25)/t23-/m1/s1
InChIKeyDJKZAPBOBDOHBB-HSZRJFAPSA-N
XLogP3.01
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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
(3R)-2'-amino-1,6,6-trimethylspiro[5,7-dihydroindole-3,4'-indeno[2,1-d][1,3]oxazole]-2,4-dione
CID 29055361
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
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
3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29056137
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (CID 29056079) is benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)N1C)c1ccccc1-c1oc(N)nc12.
What is the InChIKey of benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is DJKZAPBOBDOHBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-13-17(20(27)29-12-14-8-4-3-5-9-14)23(21(28)26(13)2)16-11-7-6-10-15(16)18-19(23)25-22(24)30-18/h3-11H,12H2,1-2H3,(H2,24,25)/t23-/m1/s1.
What are the key properties of benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 29056079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).