tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one

C33H44N2O6 — CID 158809332

IUPACtert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2C(O)C(=O)C3)C1.O=C1Cc2cccc(C3CCNC3)c2C1O.[2H]CC
InChIInChI=1S/C18H23NO4.C13H15NO2.C2H6/c1-18(2,3)23-17(22)19-8-7-12(10-19)13-6-4-5-11-9-14(20)16(21)15(11)13;15-11-6-8-2-1-3-10(12(8)13(11)16)9-4-5-14-7-9;1-2/h4-6,12,16,21H,7-10H2,1-3H3;1-3,9,13-14,16H,4-7H2;1-2H3/i;;1D
InChIKeyIUMCDSPCLDEZRX-PRQZKWGPSA-N
MW565.73 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one

tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one (PubChem CID 158809332) has the molecular formula C33H44N2O6 and a molecular weight of 565.73 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one
PubChem CID158809332
Molecular FormulaC33H44N2O6
Molecular Weight565.73 g/mol
Exact Mass565.33
IUPAC Nametert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2C(O)C(=O)C3)C1.O=C1Cc2cccc(C3CCNC3)c2C1O.[2H]CC
InChIInChI=1S/C18H23NO4.C13H15NO2.C2H6/c1-18(2,3)23-17(22)19-8-7-12(10-19)13-6-4-5-11-9-14(20)16(21)15(11)13;15-11-6-8-2-1-3-10(12(8)13(11)16)9-4-5-14-7-9;1-2/h4-6,12,16,21H,7-10H2,1-3H3;1-3,9,13-14,16H,4-7H2;1-2H3/i;;1D
InChIKeyIUMCDSPCLDEZRX-PRQZKWGPSA-N
XLogP4.52
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one?
The IUPAC name of tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one (CID 158809332) is tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one.
What is the SMILES notation for tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one?
The canonical SMILES for tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one is CC(C)(C)OC(=O)N1CCC(c2cccc3c2C(O)C(=O)C3)C1.O=C1Cc2cccc(C3CCNC3)c2C1O.[2H]CC.
What is the InChIKey of tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one?
The InChIKey is IUMCDSPCLDEZRX-PRQZKWGPSA-N. The full InChI is InChI=1S/C18H23NO4.C13H15NO2.C2H6/c1-18(2,3)23-17(22)19-8-7-12(10-19)13-6-4-5-11-9-14(20)16(21)15(11)13;15-11-6-8-2-1-3-10(12(8)13(11)16)9-4-5-14-7-9;1-2/h4-6,12,16,21H,7-10H2,1-3H3;1-3,9,13-14,16H,4-7H2;1-2H3/i;;1D.
What are the key properties of tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one?
tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one has a molecular weight of 565.73 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxy-2-oxo-1,3-dihydroinden-4-yl)pyrrolidine-1-carboxylate;deuterioethane;1-hydroxy-7-pyrrolidin-3-yl-1,3-dihydroinden-2-one is sourced from PubChem (CID 158809332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).