(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C10H17ClNO3+ — CID 66741945

IUPAC(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@H](CCl)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C10H16ClNO3/c1-7(6-11)9(13)12(10(14)15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3/p+1/t7-,8-,12?/m1/s1
InChIKeyYVXZESYOOJDHSQ-OZQNEODRSA-O
MW234.70 g/mol
LogP2.07
Rot. Bonds2

About (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 66741945) has the molecular formula C10H17ClNO3+ and a molecular weight of 234.70 g/mol. Its IUPAC name is (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID66741945
Molecular FormulaC10H17ClNO3+
Molecular Weight234.70 g/mol
Exact Mass234.09
IUPAC Name(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@H](CCl)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C10H16ClNO3/c1-7(6-11)9(13)12(10(14)15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3/p+1/t7-,8-,12?/m1/s1
InChIKeyYVXZESYOOJDHSQ-OZQNEODRSA-O
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 66741945) is (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@H](CCl)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YVXZESYOOJDHSQ-OZQNEODRSA-O. The full InChI is InChI=1S/C10H16ClNO3/c1-7(6-11)9(13)12(10(14)15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3/p+1/t7-,8-,12?/m1/s1.
What are the key properties of (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 234.70 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 66741945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).