(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride

C7H12ClNO — CID 53471285

IUPAC(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride
SMILESC[C@@H]1C[C@H](C)N(C(=O)Cl)C1
InChIInChI=1S/C7H12ClNO/c1-5-3-6(2)9(4-5)7(8)10/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeySIQKTWNLFWXTDW-RITPCOANSA-N
MW161.63 g/mol
LogP2.08
Rot. Bonds

About (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride

(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride (PubChem CID 53471285) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride
PubChem CID53471285
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride
SMILESC[C@@H]1C[C@H](C)N(C(=O)Cl)C1
InChIInChI=1S/C7H12ClNO/c1-5-3-6(2)9(4-5)7(8)10/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeySIQKTWNLFWXTDW-RITPCOANSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 23519376
CID 23519376
3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid
CID 130878668
1-(2,4-dimethylpyrrolidin-1-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 103733960
1-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxybutan-1-one
CID 130711049
(2S)-1-(2,4-dimethylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 104876902
1-(2,4-dimethylpyrrolidin-1-yl)-2-piperidin-4-ylethanone
CID 115740592
2-amino-1-(2,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 115734693
1-(2,4-dimethylpyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968533
5-bromo-1-(2,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 107910664
N-(3,5-dichlorophenyl)-2,4-dimethylpyrrolidine-1-carboxamide
CID 59715448
(5-amino-2,4-dimethylcyclohexyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 102706928
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride?
The IUPAC name of (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride (CID 53471285) is (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride.
What is the SMILES notation for (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride?
The canonical SMILES for (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride is C[C@@H]1C[C@H](C)N(C(=O)Cl)C1.
What is the InChIKey of (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride?
The InChIKey is SIQKTWNLFWXTDW-RITPCOANSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5-3-6(2)9(4-5)7(8)10/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride?
(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride has a molecular weight of 161.63 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 53471285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).