[1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid

C7H11F3N2O2 — CID 70984419

IUPAC[1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(F)C(F)F)C1
InChIInChI=1S/C7H11F3N2O2/c8-5(9)6(10)12-2-1-4(3-12)11-7(13)14/h4-6,11H,1-3H2,(H,13,14)
InChIKeyVNAISCWGTNOVPV-UHFFFAOYSA-N
MW212.17 g/mol
LogP0.89
Rot. Bonds3

About [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid

[1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 70984419) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID70984419
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Name[1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(F)C(F)F)C1
InChIInChI=1S/C7H11F3N2O2/c8-5(9)6(10)12-2-1-4(3-12)11-7(13)14/h4-6,11H,1-3H2,(H,13,14)
InChIKeyVNAISCWGTNOVPV-UHFFFAOYSA-N
XLogP0.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(1,2,2-trifluoroethyl)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

Related Compounds

2-[[(2,2,2-Trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 18928302
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 53832261
(2S,4R)-4-(tert-butylamino)-2-(difluoromethyl)pyrrolidine-1-carboxylic acid
CID 66670422
[(3S)-pyrrolidin-3-yl]-(1,1,1-trifluoropropan-2-yl)carbamic acid
CID 66697904
[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66709217
[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 66709218
[3-(Trifluoromethyl)pyrrolidin-3-yl]carbamic acid
CID 66884484
Pyrrolidin-3-yl(3,3,3-trifluoropropyl)carbamic acid
CID 67329785
3-Amino-4-(fluoromethyl)pyrrolidine-1-carboxylic acid
CID 68291109
[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
CID 68799875
1-Fluorobutyl(pyrrolidin-3-yl)carbamic acid
CID 68801056
methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
CID 68801451

Frequently Asked Questions

What is the IUPAC name of [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid (CID 70984419) is [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(C(F)C(F)F)C1.
What is the InChIKey of [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is VNAISCWGTNOVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c8-5(9)6(10)12-2-1-4(3-12)11-7(13)14/h4-6,11H,1-3H2,(H,13,14).
What are the key properties of [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid?
[1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 212.17 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70984419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).