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

C8H13F3N2O2 — CID 66709217

IUPAC[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)[C@H]1CCNC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)13(7(14)15)6-2-3-12-4-6/h5-6,12H,2-4H2,1H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyGFAHNCCRYXFMJI-WDSKDSINSA-N
MW226.20 g/mol
LogP1.28
Rot. Bonds2

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

[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (PubChem CID 66709217) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
PubChem CID66709217
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)[C@H]1CCNC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)13(7(14)15)6-2-3-12-4-6/h5-6,12H,2-4H2,1H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyGFAHNCCRYXFMJI-WDSKDSINSA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,2,2-Trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 18928302
tert-Butyl((3R,4R)-4-(fluoromethyl)pyrrolidin-3-yl)carbamic acid
CID 45092303
tert-Butyl((3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl)carbamic acid
CID 45092306
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 53832261
N-(1-acetylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 59268300
(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)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 66709218
Pyrrolidin-3-yl(3,3,3-trifluoropropyl)carbamic acid
CID 67329785
(3S)-3-dimethylaminopyrrolidine trifluoroacetate
CID 67585128
(3R)-3-dimethylaminopyrrolidine trifluoroacetate
CID 67612276
[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
CID 68799875

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The IUPAC name of [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (CID 66709217) is [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is C[C@H](N(C(=O)O)[C@H]1CCNC1)C(F)(F)F.
What is the InChIKey of [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The InChIKey is GFAHNCCRYXFMJI-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)13(7(14)15)6-2-3-12-4-6/h5-6,12H,2-4H2,1H3,(H,14,15)/t5-,6-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
[(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid has a molecular weight of 226.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 66709217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).