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

C9H15NO2 — CID 134855935

IUPACmethyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H](C)C=N1
InChIInChI=1S/C9H15NO2/c1-7-5-8(10-6-7)3-4-9(11)12-2/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyYIEYVBNXIVGFGD-JGVFFNPUSA-N
MW169.22 g/mol
LogP1.42
Rot. Bonds3

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

methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate (PubChem CID 134855935) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate
PubChem CID134855935
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H](C)C=N1
InChIInChI=1S/C9H15NO2/c1-7-5-8(10-6-7)3-4-9(11)12-2/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyYIEYVBNXIVGFGD-JGVFFNPUSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate (CID 134855935) is methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate is COC(=O)CC[C@@H]1C[C@H](C)C=N1.
What is the InChIKey of methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate?
The InChIKey is YIEYVBNXIVGFGD-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-5-8(10-6-7)3-4-9(11)12-2/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate?
methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate has a molecular weight of 169.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate is sourced from PubChem (CID 134855935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).