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

C15H19F3N2O2 — CID 66709070

IUPAC[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)[C@H]1CCN(Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-11(15(16,17)18)20(14(21)22)13-7-8-19(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyUVRHBGOWGDLKLS-AAEUAGOBSA-N
MW316.32 g/mol
LogP3.19
Rot. Bonds4

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

[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (PubChem CID 66709070) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
PubChem CID66709070
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)[C@H]1CCN(Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-11(15(16,17)18)20(14(21)22)13-7-8-19(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyUVRHBGOWGDLKLS-AAEUAGOBSA-N
XLogP3.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The IUPAC name of [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (CID 66709070) is [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is C[C@H](N(C(=O)O)[C@H]1CCN(Cc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The InChIKey is UVRHBGOWGDLKLS-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-11(15(16,17)18)20(14(21)22)13-7-8-19(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,21,22)/t11-,13-/m0/s1.
What are the key properties of [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid has a molecular weight of 316.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 66709070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).