[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid

C12H23FN2O2 — CID 69297543

IUPAC[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCN1CC[C@@H](C(NC(=O)O)C(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)10(14-11(16)17)8-5-6-15(4)7-9(8)13/h8-10,14H,5-7H2,1-4H3,(H,16,17)/t8-,9+,10?/m1/s1
InChIKeyXUBKBYQXIGKQQK-ZDGBYWQASA-N
MW246.33 g/mol
LogP1.96
Rot. Bonds2

About [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid

[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 69297543) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID69297543
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCN1CC[C@@H](C(NC(=O)O)C(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)10(14-11(16)17)8-5-6-15(4)7-9(8)13/h8-10,14H,5-7H2,1-4H3,(H,16,17)/t8-,9+,10?/m1/s1
InChIKeyXUBKBYQXIGKQQK-ZDGBYWQASA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl-[5-(fluoromethyl)piperidin-3-yl]carbamic acid
CID 68420391
tert-butyl-[(3R,5S)-5-(fluoromethyl)piperidin-3-yl]carbamic acid
CID 68420392
[1-(3-Fluoropyrrolidin-3-yl)-2,2-dimethylpropyl]carbamic acid
CID 68804689
[2-(Fluoromethyl)-1-methylpiperidin-4-yl]methylcarbamic acid
CID 68841152
1-(1-Fluorobutyl)-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 69400731
[(3R,4S)-3-fluoropiperidin-4-yl]methyl-methylcarbamic acid
CID 69415587
[1-(6-Fluoro-1-methylazepan-4-yl)-2,2-dimethylpropyl]carbamic acid
CID 69652997
[1-[(4,4-Difluorocyclohexyl)methyl]piperidin-4-yl]carbamic acid
CID 71293678
tert-butyl N-[[2-(fluoromethyl)-1-methylpiperidin-4-yl]methyl]carbamate
CID 86596524
[(2S,3R)-3-(trifluoromethyl)piperidin-2-yl]methylcarbamic acid
CID 89739410
[3-(Trifluoromethyl)piperidin-2-yl]methylcarbamic acid
CID 117727655
(2-Tert-butyl-3-fluorocyclobutyl)carbamic acid
CID 117834560

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid (CID 69297543) is [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid is CN1CC[C@@H](C(NC(=O)O)C(C)(C)C)[C@@H](F)C1.
What is the InChIKey of [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is XUBKBYQXIGKQQK-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-12(2,3)10(14-11(16)17)8-5-6-15(4)7-9(8)13/h8-10,14H,5-7H2,1-4H3,(H,16,17)/t8-,9+,10?/m1/s1.
What are the key properties of [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 246.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 69297543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).