methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate

C20H25NO4 — CID 99831380

IUPACmethyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H25NO4/c1-20(19(24)25-2)11-4-12-21(20)18(23)10-9-17(22)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,3-6,9-12H2,1-2H3/t20-/m0/s1
InChIKeyMTEOSECQRQVZKI-FQEVSTJZSA-N
MW343.42 g/mol
LogP2.69
Rot. Bonds5

About methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate

methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 99831380) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate
PubChem CID99831380
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H25NO4/c1-20(19(24)25-2)11-4-12-21(20)18(23)10-9-17(22)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,3-6,9-12H2,1-2H3/t20-/m0/s1
InChIKeyMTEOSECQRQVZKI-FQEVSTJZSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate (CID 99831380) is methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)CCCN1C(=O)CCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is MTEOSECQRQVZKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(19(24)25-2)11-4-12-21(20)18(23)10-9-17(22)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,3-6,9-12H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate?
methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99831380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).