(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid

C6H9Cl2NO2 — CID 91422075

IUPAC(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1C(Cl)Cl
InChIInChI=1S/C6H9Cl2NO2/c7-5(8)4-2-1-3-9(4)6(10)11/h4-5H,1-3H2,(H,10,11)/t4-/m0/s1
InChIKeyBNRGLIVOUXJXCV-BYPYZUCNSA-N
MW198.05 g/mol
LogP1.93
Rot. Bonds1

About (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid

(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 91422075) has the molecular formula C6H9Cl2NO2 and a molecular weight of 198.05 g/mol. Its IUPAC name is (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid
PubChem CID91422075
Molecular FormulaC6H9Cl2NO2
Molecular Weight198.05 g/mol
Exact Mass197.00
IUPAC Name(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1C(Cl)Cl
InChIInChI=1S/C6H9Cl2NO2/c7-5(8)4-2-1-3-9(4)6(10)11/h4-5H,1-3H2,(H,10,11)/t4-/m0/s1
InChIKeyBNRGLIVOUXJXCV-BYPYZUCNSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoropyrrolidine-1-carboxylic acid
CID 23110189
(2R)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylic acid
CID 18644464
(2S)-3-hydroxy-2-methylpiperidine-1-carboxylic acid
CID 67727161
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
2-hydroxypiperidine-1-carboxylic acid;hydrochloride
CID 178068462
2-(dimethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 89401620
N,N-dimethyl-2-propan-2-ylpyrrolidine-1-carboxamide
CID 115593303
2-(2-carboxyacetyl)pyrrolidine-1-carboxylic acid
CID 69059915
(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid
CID 172767635
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
2-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 87391824
(2R)-2-(2-bromoacetyl)pyrrolidine-1-carboxylic acid
CID 126526083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid (CID 91422075) is (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@H]1C(Cl)Cl.
What is the InChIKey of (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BNRGLIVOUXJXCV-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9Cl2NO2/c7-5(8)4-2-1-3-9(4)6(10)11/h4-5H,1-3H2,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid?
(2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 198.05 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dichloromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91422075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).