methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate

C10H17NO2 — CID 134858924

IUPACmethyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
SMILESCOC(=O)CCC1=N[C@@H](C)CC1C
InChIInChI=1S/C10H17NO2/c1-7-6-8(2)11-9(7)4-5-10(12)13-3/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyLJJBIYPQAYSMNQ-MQWKRIRWSA-N
MW183.25 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate

methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate (PubChem CID 134858924) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
PubChem CID134858924
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
SMILESCOC(=O)CCC1=N[C@@H](C)CC1C
InChIInChI=1S/C10H17NO2/c1-7-6-8(2)11-9(7)4-5-10(12)13-3/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyLJJBIYPQAYSMNQ-MQWKRIRWSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate (CID 134858924) is methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate is COC(=O)CCC1=N[C@@H](C)CC1C.
What is the InChIKey of methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate?
The InChIKey is LJJBIYPQAYSMNQ-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7-6-8(2)11-9(7)4-5-10(12)13-3/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate?
methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate has a molecular weight of 183.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate is sourced from PubChem (CID 134858924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).