benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

C25H19N3O4 — CID 29056089

IUPACbenzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESC#CCN1C(=O)[C@@]2(C(C(=O)OCc3ccccc3)=C1C)c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C25H19N3O4/c1-3-13-28-15(2)19(22(29)31-14-16-9-5-4-6-10-16)25(23(28)30)18-12-8-7-11-17(18)20-21(25)27-24(26)32-20/h1,4-12H,13-14H2,2H3,(H2,26,27)/t25-/m1/s1
InChIKeyHCQHAWOBDAKIHY-RUZDIDTESA-N
MW425.44 g/mol
LogP3.02
Rot. Bonds4

About benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate

benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate (PubChem CID 29056089) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
PubChem CID29056089
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Namebenzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
SMILESC#CCN1C(=O)[C@@]2(C(C(=O)OCc3ccccc3)=C1C)c1ccccc1-c1oc(N)nc12
InChIInChI=1S/C25H19N3O4/c1-3-13-28-15(2)19(22(29)31-14-16-9-5-4-6-10-16)25(23(28)30)18-12-8-7-11-17(18)20-21(25)27-24(26)32-20/h1,4-12H,13-14H2,2H3,(H2,26,27)/t25-/m1/s1
InChIKeyHCQHAWOBDAKIHY-RUZDIDTESA-N
XLogP3.02
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056079
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
tert-butyl (4S)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266613
(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
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
tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate
CID 17273820
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
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 benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The IUPAC name of 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) is benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate.
What is the SMILES notation for benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The canonical SMILES for benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is C#CCN1C(=O)[C@@]2(C(C(=O)OCc3ccccc3)=C1C)c1ccccc1-c1oc(N)nc12.
What is the InChIKey of benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
The InChIKey is HCQHAWOBDAKIHY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H19N3O4/c1-3-13-28-15(2)19(22(29)31-14-16-9-5-4-6-10-16)25(23(28)30)18-12-8-7-11-17(18)20-21(25)27-24(26)32-20/h1,4-12H,13-14H2,2H3,(H2,26,27)/t25-/m1/s1.
What are the key properties of benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate?
benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-2-amino-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 29056089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).