[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid

C15H19F3N2O2 — CID 66697916

IUPAC[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid
SMILESC[C@@H](C(F)F)N(C(=O)O)[C@H]1CN(Cc2ccccc2)CC1F
InChIInChI=1S/C15H19F3N2O2/c1-10(14(17)18)20(15(21)22)13-9-19(8-12(13)16)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,21,22)/t10-,12?,13-/m0/s1
InChIKeyMKVNSSHBUVLROY-VLIRHVTKSA-N
MW316.32 g/mol
LogP2.84
Rot. Bonds5

About [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid

[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid (PubChem CID 66697916) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid
PubChem CID66697916
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid
SMILESC[C@@H](C(F)F)N(C(=O)O)[C@H]1CN(Cc2ccccc2)CC1F
InChIInChI=1S/C15H19F3N2O2/c1-10(14(17)18)20(15(21)22)13-9-19(8-12(13)16)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,21,22)/t10-,12?,13-/m0/s1
InChIKeyMKVNSSHBUVLROY-VLIRHVTKSA-N
XLogP2.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid?
The IUPAC name of [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid (CID 66697916) is [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid is C[C@@H](C(F)F)N(C(=O)O)[C@H]1CN(Cc2ccccc2)CC1F.
What is the InChIKey of [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid?
The InChIKey is MKVNSSHBUVLROY-VLIRHVTKSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-10(14(17)18)20(15(21)22)13-9-19(8-12(13)16)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,21,22)/t10-,12?,13-/m0/s1.
What are the key properties of [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid?
[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid has a molecular weight of 316.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 66697916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).