dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate

C23H33NO7 — CID 59355884

IUPACdimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO7/c1-7-30-13-12-23(19(25)28-5,20(26)29-6)18-16-11-9-8-10-15(16)14-17(18)24-21(27)31-22(2,3)4/h8-11,17-18H,7,12-14H2,1-6H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyIEMVRHUGCWUSOO-QZTJIDSGSA-N
MW435.52 g/mol
LogP2.98
Rot. Bonds8

About dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate

dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (PubChem CID 59355884) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
PubChem CID59355884
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Namedimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO7/c1-7-30-13-12-23(19(25)28-5,20(26)29-6)18-16-11-9-8-10-15(16)14-17(18)24-21(27)31-22(2,3)4/h8-11,17-18H,7,12-14H2,1-6H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyIEMVRHUGCWUSOO-QZTJIDSGSA-N
XLogP2.98
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-oxocyclododecane-1-carboxylate
CID 154709013
ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 22874332
2-((1S,2R)-2-tert-Butoxycarbonylamino-indan-1-yl)-2-methyl-malonic acid dimethyl ester
CID 57692927
2-((1R,2R)-2-tert-Butoxycarbonylamino-indan-1-yl)-propionic acid methyl ester
CID 57692933
diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate
CID 57692946
2-((1S,2R)-2-tert-Butoxycarbonylamino-indan-1-yl)-2-(2-methoxy-ethyl)-malonic acid diethyl ester
CID 57692949
Dimethyl {(1S,2R)-2-[(tert-butoxycarbonyl)amino]-2,3-dihydro-1H-inden-1-yl}(2-methoxyethyl)malonate
CID 59355873
Dimethyl {(1S,2R)-2-[(tert-butoxycarbonyl)amino]-2,3-dihydro-1H-inden-1-yl}(3-methoxypropyl)malonate
CID 59355879
2-((1R,2R)-2-tert-Butoxycarbonylamino-indan-1-yl)-4-methoxy-butyric acid methyl ester
CID 59355886
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate
CID 59355887
dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
CID 59355896
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate
CID 59355898

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The IUPAC name of dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (CID 59355884) is dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is CCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The InChIKey is IEMVRHUGCWUSOO-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H33NO7/c1-7-30-13-12-23(19(25)28-5,20(26)29-6)18-16-11-9-8-10-15(16)14-17(18)24-21(27)31-22(2,3)4/h8-11,17-18H,7,12-14H2,1-6H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate has a molecular weight of 435.52 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is sourced from PubChem (CID 59355884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).