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

C8H13F3N2O2 — CID 66709218

IUPAC[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC(N1CC[C@H](NC(=O)O)C1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)13-3-2-6(4-13)12-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)/t5?,6-/m0/s1
InChIKeyKMGVAIGBGCBZQL-GDVGLLTNSA-N
MW226.20 g/mol
LogP1.28
Rot. Bonds2

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

[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 66709218) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID66709218
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC(N1CC[C@H](NC(=O)O)C1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)13-3-2-6(4-13)12-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)/t5?,6-/m0/s1
InChIKeyKMGVAIGBGCBZQL-GDVGLLTNSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 66709218) is [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid is CC(N1CC[C@H](NC(=O)O)C1)C(F)(F)F.
What is the InChIKey of [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is KMGVAIGBGCBZQL-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-5(8(9,10)11)13-3-2-6(4-13)12-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)/t5?,6-/m0/s1.
What are the key properties of [(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid?
[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-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)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 66709218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).