(3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride

C7H12ClNO — CID 91172683

IUPAC(3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride
SMILESC[C@@H]1CN(C(=O)Cl)C[C@H]1C
InChIInChI=1S/C7H12ClNO/c1-5-3-9(7(8)10)4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyXOTSJJFSRMIRMT-PHDIDXHHSA-N
MW161.63 g/mol
LogP1.93
Rot. Bonds

About (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride

(3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride (PubChem CID 91172683) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride
PubChem CID91172683
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride
SMILESC[C@@H]1CN(C(=O)Cl)C[C@H]1C
InChIInChI=1S/C7H12ClNO/c1-5-3-9(7(8)10)4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyXOTSJJFSRMIRMT-PHDIDXHHSA-N
XLogP1.93
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 ≤ 51.93
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

1-Pyrrolidinecarbonyl chloride
CID 70937
3-Methylpyrrolidine-1-carbonyl chloride
CID 79880989
N-methyl-N-(2-methylbutyl)carbamoyl chloride
CID 79886807
3-Ethylpyrrolidine-1-carbonyl chloride
CID 104498037
3-(Fluoromethyl)pyrrolidine-1-carbonyl chloride
CID 146075358
3,4-Dimethylpyrrolidine-1-carbaldehyde
CID 21702851
Ethane;pyrrolidine-1-carbonyl chloride
CID 144229890
2,4-Dimethylpyrrolidine-1-carbonyl chloride
CID 45081367
(2R,4S)-2,4-dimethylpyrrolidine-1-carbonyl chloride
CID 45081375
(2S,4R)-2,4-Dimethylpyrrolidine-1-carbonyl chloride
CID 53471285
3,4-Dimethylpyrrolidine-1-carbonyl chloride
CID 79886031
N-methyl-N-(3-methylbutyl)carbamoyl chloride
CID 79886898

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride?
The IUPAC name of (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride (CID 91172683) is (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride.
What is the SMILES notation for (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride?
The canonical SMILES for (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride is C[C@@H]1CN(C(=O)Cl)C[C@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride?
The InChIKey is XOTSJJFSRMIRMT-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5-3-9(7(8)10)4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride?
(3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride has a molecular weight of 161.63 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethylpyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 91172683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).