1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid

C13H25FN2O2 — CID 68805505

IUPAC1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid
SMILESCCCC(F)N(C(=O)O)C1CCN(C(C)C)CC1
InChIInChI=1S/C13H25FN2O2/c1-4-5-12(14)16(13(17)18)11-6-8-15(9-7-11)10(2)3/h10-12H,4-9H2,1-3H3,(H,17,18)
InChIKeyZOJCAOIKNJBXPJ-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.93
Rot. Bonds5

About 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid

1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid (PubChem CID 68805505) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid.

Molecular Properties

Compound Name1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid
PubChem CID68805505
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid
SMILESCCCC(F)N(C(=O)O)C1CCN(C(C)C)CC1
InChIInChI=1S/C13H25FN2O2/c1-4-5-12(14)16(13(17)18)11-6-8-15(9-7-11)10(2)3/h10-12H,4-9H2,1-3H3,(H,17,18)
InChIKeyZOJCAOIKNJBXPJ-UHFFFAOYSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(dimethylamino)piperidine-1-carboxylate
CID 20770676
1,4'-Bipiperidine-1'-carboxylic acid
CID 11367848
4-Amino-3-fluoropiperidine-1-carboxylic acid
CID 66782220
(3R,4S)-4-(tert-butylamino)-3-fluoropiperidine-1-carboxylic acid
CID 67003509
2,4,4-Trifluoro-6-methylpiperidine-1-carboxylic acid
CID 67250173
4-(1-Tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate
CID 67417687
4-(1-Tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid
CID 67417688
(3S,4S)-4-amino-3-fluoropiperidine-1-carboxylic acid
CID 68414288
(3S,4R)-4-amino-3-fluoropiperidine-1-carboxylic acid
CID 68415875
(3R,4S)-4-amino-3-fluoropiperidine-1-carboxylic acid
CID 68524878
(6-Fluoro-1-methylazepan-4-yl)-methylcarbamic acid
CID 68715345
[1-(1-Fluorobutyl)piperidin-4-yl]carbamic acid
CID 68800969

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid?
The IUPAC name of 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid (CID 68805505) is 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid.
What is the SMILES notation for 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid?
The canonical SMILES for 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid is CCCC(F)N(C(=O)O)C1CCN(C(C)C)CC1.
What is the InChIKey of 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid?
The InChIKey is ZOJCAOIKNJBXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-4-5-12(14)16(13(17)18)11-6-8-15(9-7-11)10(2)3/h10-12H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid?
1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid has a molecular weight of 260.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl-(1-propan-2-ylpiperidin-4-yl)carbamic acid is sourced from PubChem (CID 68805505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).