(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H19F2NO5 — CID 59610399

IUPAC(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C12H19F2NO5/c1-12(2,3)20-11(18)15-5-7(6-19-10(13)14)4-8(15)9(16)17/h7-8,10H,4-6H2,1-3H3,(H,16,17)/t7?,8-/m0/s1
InChIKeyMVSMHEQSPFMSKF-MQWKRIRWSA-N
MW295.28 g/mol
LogP1.94
Rot. Bonds4

About (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59610399) has the molecular formula C12H19F2NO5 and a molecular weight of 295.28 g/mol. Its IUPAC name is (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID59610399
Molecular FormulaC12H19F2NO5
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Name(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C12H19F2NO5/c1-12(2,3)20-11(18)15-5-7(6-19-10(13)14)4-8(15)9(16)17/h7-8,10H,4-6H2,1-3H3,(H,16,17)/t7?,8-/m0/s1
InChIKeyMVSMHEQSPFMSKF-MQWKRIRWSA-N
XLogP1.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 59610399) is (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MVSMHEQSPFMSKF-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H19F2NO5/c1-12(2,3)20-11(18)15-5-7(6-19-10(13)14)4-8(15)9(16)17/h7-8,10H,4-6H2,1-3H3,(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59610399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).