(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine

C9H18ClN — CID 153298890

IUPAC(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine
SMILESC[C@@H]1C[C@H](Cl)CN1C(C)(C)C
InChIInChI=1S/C9H18ClN/c1-7-5-8(10)6-11(7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyXUYKCGXCCLXUHS-SFYZADRCSA-N
MW175.70 g/mol
LogP2.49
Rot. Bonds

About (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine

(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine (PubChem CID 153298890) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine
PubChem CID153298890
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine
SMILESC[C@@H]1C[C@H](Cl)CN1C(C)(C)C
InChIInChI=1S/C9H18ClN/c1-7-5-8(10)6-11(7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyXUYKCGXCCLXUHS-SFYZADRCSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-methylaziridine
CID 15557486
1-tert-butyl-2,4-dimethylpyrrolidine
CID 72522507
[(3R,5R)-1-tert-butyl-5-methylpyrrolidin-3-yl]methanol
CID 160603058
1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 130848384
1-tert-butyl-2,3,5-trimethylpiperidine
CID 175525228
tert-butyl-[(3R,5R)-1-tert-butyl-5-methylpyrrolidin-3-yl]oxy-dimethylsilane
CID 141203202
(2S)-1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)-2-methylpyrrolidine
CID 168820933
(3S,6S)-1-tert-butyl-6-methylpiperidin-3-ol
CID 171159721
(2R)-1-tert-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 175550564
1-tert-butyl-2,4,6-trimethylazocane
CID 166882089
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
(2S,4R)-1-tert-butyl-4-(2-chlorophenyl)sulfonyl-2-methylpyrrolidine
CID 141361413

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine?
The IUPAC name of (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine (CID 153298890) is (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine.
What is the SMILES notation for (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine?
The canonical SMILES for (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine is C[C@@H]1C[C@H](Cl)CN1C(C)(C)C.
What is the InChIKey of (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine?
The InChIKey is XUYKCGXCCLXUHS-SFYZADRCSA-N. The full InChI is InChI=1S/C9H18ClN/c1-7-5-8(10)6-11(7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine?
(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine has a molecular weight of 175.70 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine is sourced from PubChem (CID 153298890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).