1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol

C11H22F2N2O2 — CID 123726990

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol
SMILESCOCNC(C(C)C)C(O)N1CCC(F)(F)C1
InChIInChI=1S/C11H22F2N2O2/c1-8(2)9(14-7-17-3)10(16)15-5-4-11(12,13)6-15/h8-10,14,16H,4-7H2,1-3H3
InChIKeyBCRNCLITSOQTNG-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.86
Rot. Bonds6

About 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol

1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol (PubChem CID 123726990) has the molecular formula C11H22F2N2O2 and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol
PubChem CID123726990
Molecular FormulaC11H22F2N2O2
Molecular Weight252.30 g/mol
Exact Mass252.16
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol
SMILESCOCNC(C(C)C)C(O)N1CCC(F)(F)C1
InChIInChI=1S/C11H22F2N2O2/c1-8(2)9(14-7-17-3)10(16)15-5-4-11(12,13)6-15/h8-10,14,16H,4-7H2,1-3H3
InChIKeyBCRNCLITSOQTNG-UHFFFAOYSA-N
XLogP0.86
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-3-methylbutan-1-ol
CID 66837420
4-Amino-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidin-3-ol
CID 117706288
1-(3-Fluoropyrrolidin-1-yl)-2-[[hydroxy(methoxy)methyl]amino]-3-methylpentan-1-ol
CID 123492064
2-methyl-1-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 171505326
2-[Methyl-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]ethanol
CID 172334324
2-[Methyl-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]ethanol
CID 172334699
2-[Propan-2-yl-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]ethanol
CID 176600978
2-[Propan-2-yl-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]ethanol
CID 176601977
[1-Propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrrolidin-3-yl]methanol
CID 61979182
2-[2,2-Difluoroethyl-(4-ethylpyrrolidin-3-yl)amino]ethanol
CID 107494942
2-[(4-Ethylpyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107494960
[1-(3-Amino-1,1,1-trifluorobutan-2-yl)pyrrolidin-3-yl]methanol
CID 112624334

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol (CID 123726990) is 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol is COCNC(C(C)C)C(O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol?
The InChIKey is BCRNCLITSOQTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2N2O2/c1-8(2)9(14-7-17-3)10(16)15-5-4-11(12,13)6-15/h8-10,14,16H,4-7H2,1-3H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol?
1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol has a molecular weight of 252.30 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-2-(methoxymethylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 123726990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).