3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H22F2N2O4 — CID 175481568

IUPAC3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CN1CCC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H22F2N2O4/c1-12(2,3)21-11(20)16(4)9(10(18)19)7-17-6-5-13(14,15)8-17/h9H,5-8H2,1-4H3,(H,18,19)
InChIKeyHNZNYEHRUQPOPN-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.65
Rot. Bonds4

About 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 175481568) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID175481568
Molecular FormulaC13H22F2N2O4
Molecular Weight308.32 g/mol
Exact Mass308.15
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CN1CCC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H22F2N2O4/c1-12(2,3)21-11(20)16(4)9(10(18)19)7-17-6-5-13(14,15)8-17/h9H,5-8H2,1-4H3,(H,18,19)
InChIKeyHNZNYEHRUQPOPN-UHFFFAOYSA-N
XLogP1.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 175481568) is 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)C(CN1CCC(F)(F)C1)C(=O)O.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is HNZNYEHRUQPOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-12(2,3)21-11(20)16(4)9(10(18)19)7-17-6-5-13(14,15)8-17/h9H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 308.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 175481568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).