(1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid

C16H23FN2O2 — CID 68800787

IUPAC(1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid
SMILESCCCC(F)N(C(=O)O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H23FN2O2/c1-2-6-15(17)19(16(20)21)14-9-10-18(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,20,21)
InChIKeyCXMCUYGINUYPCX-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.34
Rot. Bonds6

About (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid

(1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid (PubChem CID 68800787) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid.

Molecular Properties

Compound Name(1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid
PubChem CID68800787
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid
SMILESCCCC(F)N(C(=O)O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H23FN2O2/c1-2-6-15(17)19(16(20)21)14-9-10-18(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,20,21)
InChIKeyCXMCUYGINUYPCX-UHFFFAOYSA-N
XLogP3.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid?
The IUPAC name of (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid (CID 68800787) is (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid.
What is the SMILES notation for (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid?
The canonical SMILES for (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid is CCCC(F)N(C(=O)O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid?
The InChIKey is CXMCUYGINUYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-6-15(17)19(16(20)21)14-9-10-18(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,20,21).
What are the key properties of (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid?
(1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid has a molecular weight of 294.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidin-3-yl)-(1-fluorobutyl)carbamic acid is sourced from PubChem (CID 68800787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).