dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate

C18H25NO5 — CID 91599486

IUPACdimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
SMILESCOCCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N
InChIInChI=1S/C18H25NO5/c1-22-10-6-9-18(16(20)23-2,17(21)24-3)15-13-8-5-4-7-12(13)11-14(15)19/h4-5,7-8,14-15H,6,9-11,19H2,1-3H3/t14-,15-/m1/s1
InChIKeyJJJZXZWKDBLWKD-HUUCEWRRSA-N
MW335.40 g/mol
LogP1.41
Rot. Bonds7

About dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate

dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate (PubChem CID 91599486) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
PubChem CID91599486
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namedimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
SMILESCOCCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N
InChIInChI=1S/C18H25NO5/c1-22-10-6-9-18(16(20)23-2,17(21)24-3)15-13-8-5-4-7-12(13)11-14(15)19/h4-5,7-8,14-15H,6,9-11,19H2,1-3H3/t14-,15-/m1/s1
InChIKeyJJJZXZWKDBLWKD-HUUCEWRRSA-N
XLogP1.41
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate
CID 76594925
diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride
CID 68933398
2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride
CID 68933404
methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
CID 68597111
2-amino-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxypentanamide
CID 107222299
2-[3-(2-methoxyethoxy)propyl]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 103410706
methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate
CID 106487946
N-(2-amino-2,3-dihydro-1H-inden-1-yl)nonanamide
CID 65426628
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 118200572
1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 67549579
(2S)-1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 143629667
N-[(1R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-methoxyacetamide
CID 166991162

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate (CID 91599486) is dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate is COCCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N.
What is the InChIKey of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
The InChIKey is JJJZXZWKDBLWKD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-10-6-9-18(16(20)23-2,17(21)24-3)15-13-8-5-4-7-12(13)11-14(15)19/h4-5,7-8,14-15H,6,9-11,19H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate has a molecular weight of 335.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate is sourced from PubChem (CID 91599486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).