(2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine

C11H21F2NO — CID 141387602

IUPAC(2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine
SMILESC[C@H]1C[C@H](COC(F)F)CN1C(C)(C)C
InChIInChI=1S/C11H21F2NO/c1-8-5-9(7-15-10(12)13)6-14(8)11(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyPDWFAFRVKYABRF-IUCAKERBSA-N
MW221.29 g/mol
LogP2.73
Rot. Bonds3

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

(2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine (PubChem CID 141387602) has the molecular formula C11H21F2NO and a molecular weight of 221.29 g/mol. Its IUPAC name is (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine
PubChem CID141387602
Molecular FormulaC11H21F2NO
Molecular Weight221.29 g/mol
Exact Mass221.16
IUPAC Name(2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine
SMILESC[C@H]1C[C@H](COC(F)F)CN1C(C)(C)C
InChIInChI=1S/C11H21F2NO/c1-8-5-9(7-15-10(12)13)6-14(8)11(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyPDWFAFRVKYABRF-IUCAKERBSA-N
XLogP2.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(1,1-Difluoro-2-methylpropoxy)ethyl]-1-methylpyrrolidine
CID 58422614
(2S)-4-(difluoromethoxymethyl)-1,2-di(propan-2-yl)pyrrolidine
CID 59611153
(2S,4S)-4-(difluoromethoxy)-1,2-di(propan-2-yl)pyrrolidine
CID 59611228
(2R)-4-(difluoromethoxymethyl)-1,2-dimethylpyrrolidine
CID 67681789
(4S)-4-(difluoromethoxy)-1,2-di(propan-2-yl)pyrrolidine
CID 68089704
4-(Difluoromethoxymethyl)-1,2-di(propan-2-yl)pyrrolidine
CID 72338230
4-(Difluoromethoxymethyl)-1,2-dimethylpyrrolidine
CID 77335280
(2S,4S)-4-(difluoromethoxy)-1-methyl-2-propan-2-ylpyrrolidine
CID 89094451
(2R)-4-(1-fluoroethoxymethyl)-1,2-dimethylpyrrolidine
CID 129108293
(2S)-4-(difluoromethoxymethyl)-1-ethyl-2-propan-2-ylpyrrolidine
CID 129163956
(2R)-4-(1-fluoroethoxymethyl)-2-methyl-1-propan-2-ylpyrrolidine
CID 139476962
(2R)-4-(difluoromethoxymethyl)-2-ethyl-1-propan-2-ylpyrrolidine
CID 146518414

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine?
The IUPAC name of (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine (CID 141387602) is (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine.
What is the SMILES notation for (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine?
The canonical SMILES for (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine is C[C@H]1C[C@H](COC(F)F)CN1C(C)(C)C.
What is the InChIKey of (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine?
The InChIKey is PDWFAFRVKYABRF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21F2NO/c1-8-5-9(7-15-10(12)13)6-14(8)11(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine?
(2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine has a molecular weight of 221.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-tert-butyl-4-(difluoromethoxymethyl)-2-methylpyrrolidine is sourced from PubChem (CID 141387602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).