[1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid

C9H17FN2O2 — CID 68801520

IUPAC[1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid
SMILESCCCC(F)N1CCC(NC(=O)O)C1
InChIInChI=1S/C9H17FN2O2/c1-2-3-8(10)12-5-4-7(6-12)11-9(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)
InChIKeyQTTXMXXANDUNFZ-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.42
Rot. Bonds4

About [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid

[1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 68801520) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid
PubChem CID68801520
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Name[1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid
SMILESCCCC(F)N1CCC(NC(=O)O)C1
InChIInChI=1S/C9H17FN2O2/c1-2-3-8(10)12-5-4-7(6-12)11-9(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)
InChIKeyQTTXMXXANDUNFZ-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid (CID 68801520) is [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid is CCCC(F)N1CCC(NC(=O)O)C1.
What is the InChIKey of [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is QTTXMXXANDUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-2-3-8(10)12-5-4-7(6-12)11-9(13)14/h7-8,11H,2-6H2,1H3,(H,13,14).
What are the key properties of [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid?
[1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 204.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-fluorobutyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68801520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).