tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid

C19H27NO8 — CID 13132300

IUPACtert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid
SMILESCOc1cc2c(cc1OC)C(NCC(=O)OC(C)(C)C)CC2.O=C(O)C(=O)O
InChIInChI=1S/C17H25NO4.C2H2O4/c1-17(2,3)22-16(19)10-18-13-7-6-11-8-14(20-4)15(21-5)9-12(11)13;3-1(4)2(5)6/h8-9,13,18H,6-7,10H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyTXBLQIWXNRZERU-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.78
Rot. Bonds5

About tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid

tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid (PubChem CID 13132300) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid
PubChem CID13132300
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid
SMILESCOc1cc2c(cc1OC)C(NCC(=O)OC(C)(C)C)CC2.O=C(O)C(=O)O
InChIInChI=1S/C17H25NO4.C2H2O4/c1-17(2,3)22-16(19)10-18-13-7-6-11-8-14(20-4)15(21-5)9-12(11)13;3-1(4)2(5)6/h8-9,13,18H,6-7,10H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyTXBLQIWXNRZERU-UHFFFAOYSA-N
XLogP1.78
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid?
The IUPAC name of tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid (CID 13132300) is tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid.
What is the SMILES notation for tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid?
The canonical SMILES for tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid is COc1cc2c(cc1OC)C(NCC(=O)OC(C)(C)C)CC2.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid?
The InChIKey is TXBLQIWXNRZERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.C2H2O4/c1-17(2,3)22-16(19)10-18-13-7-6-11-8-14(20-4)15(21-5)9-12(11)13;3-1(4)2(5)6/h8-9,13,18H,6-7,10H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid?
tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid has a molecular weight of 397.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)amino]acetate;oxalic acid is sourced from PubChem (CID 13132300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).