ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate

C20H27NO3S — CID 57296362

IUPACethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)CCC2Cc3ccc(C)cc3C2)CCN1S
InChIInChI=1S/C20H27NO3S/c1-3-24-20(23)19-17(8-9-21(19)25)18(22)7-5-14-11-15-6-4-13(2)10-16(15)12-14/h4,6,10,14,17,19,25H,3,5,7-9,11-12H2,1-2H3/t14?,17?,19-/m0/s1
InChIKeyMFURBPRHIBDJAQ-YVNUBYTISA-N
MW361.51 g/mol
LogP3.16
Rot. Bonds6

About ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate

ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate (PubChem CID 57296362) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate
PubChem CID57296362
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Nameethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)CCC2Cc3ccc(C)cc3C2)CCN1S
InChIInChI=1S/C20H27NO3S/c1-3-24-20(23)19-17(8-9-21(19)25)18(22)7-5-14-11-15-6-4-13(2)10-16(15)12-14/h4,6,10,14,17,19,25H,3,5,7-9,11-12H2,1-2H3/t14?,17?,19-/m0/s1
InChIKeyMFURBPRHIBDJAQ-YVNUBYTISA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate (CID 57296362) is ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C(C(=O)CCC2Cc3ccc(C)cc3C2)CCN1S.
What is the InChIKey of ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate?
The InChIKey is MFURBPRHIBDJAQ-YVNUBYTISA-N. The full InChI is InChI=1S/C20H27NO3S/c1-3-24-20(23)19-17(8-9-21(19)25)18(22)7-5-14-11-15-6-4-13(2)10-16(15)12-14/h4,6,10,14,17,19,25H,3,5,7-9,11-12H2,1-2H3/t14?,17?,19-/m0/s1.
What are the key properties of ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate?
ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57296362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).