ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid

C8H17NO2 — CID 161011942

IUPACethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC.C[C@H]1CCN[C@@H]1C(=O)O
InChIInChI=1S/C6H11NO2.C2H6/c1-4-2-3-7-5(4)6(8)9;1-2/h4-5,7H,2-3H2,1H3,(H,8,9);1-2H3/t4-,5-;/m0./s1
InChIKeyTXFSRRMMDBHRQE-FHAQVOQBSA-N
MW159.23 g/mol
LogP1.10
Rot. Bonds1

About ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid

ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 161011942) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID161011942
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC.C[C@H]1CCN[C@@H]1C(=O)O
InChIInChI=1S/C6H11NO2.C2H6/c1-4-2-3-7-5(4)6(8)9;1-2/h4-5,7H,2-3H2,1H3,(H,8,9);1-2H3/t4-,5-;/m0./s1
InChIKeyTXFSRRMMDBHRQE-FHAQVOQBSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid (CID 161011942) is ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid is CC.C[C@H]1CCN[C@@H]1C(=O)O.
What is the InChIKey of ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is TXFSRRMMDBHRQE-FHAQVOQBSA-N. The full InChI is InChI=1S/C6H11NO2.C2H6/c1-4-2-3-7-5(4)6(8)9;1-2/h4-5,7H,2-3H2,1H3,(H,8,9);1-2H3/t4-,5-;/m0./s1.
What are the key properties of ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid?
ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 159.23 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161011942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).