1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate

C8H13F3N2O2 — CID 66697922

IUPAC1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCC(OC(=O)N[C@H]1CCNC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)15-7(14)13-6-2-3-12-4-6/h5-6,12H,2-4H2,1H3,(H,13,14)/t5?,6-/m0/s1
InChIKeyNYRKFWUHVGPVMJ-GDVGLLTNSA-N
MW226.20 g/mol
LogP1.03
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate

1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate (PubChem CID 66697922) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate
PubChem CID66697922
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCC(OC(=O)N[C@H]1CCNC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)15-7(14)13-6-2-3-12-4-6/h5-6,12H,2-4H2,1H3,(H,13,14)/t5?,6-/m0/s1
InChIKeyNYRKFWUHVGPVMJ-GDVGLLTNSA-N
XLogP1.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate 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 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate (CID 66697922) is 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate is CC(OC(=O)N[C@H]1CCNC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate?
The InChIKey is NYRKFWUHVGPVMJ-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)15-7(14)13-6-2-3-12-4-6/h5-6,12H,2-4H2,1H3,(H,13,14)/t5?,6-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate?
1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate has a molecular weight of 226.20 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-[(3S)-pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66697922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).