4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane

C13H24F2N2O5 — CID 144633724

IUPAC4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane
SMILESCCC.COC(=O)NCC(OC)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C10H16F2N2O5.C3H8/c1-18-7(4-13-9(17)19-2)14-5-10(11,12)3-6(14)8(15)16;1-3-2/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,16);3H2,1-2H3
InChIKeyYAXKHKJRIJOTKM-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.53
Rot. Bonds5

About 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane

4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane (PubChem CID 144633724) has the molecular formula C13H24F2N2O5 and a molecular weight of 326.34 g/mol. Its IUPAC name is 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane.

Molecular Properties

Compound Name4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane
PubChem CID144633724
Molecular FormulaC13H24F2N2O5
Molecular Weight326.34 g/mol
Exact Mass326.17
IUPAC Name4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane
SMILESCCC.COC(=O)NCC(OC)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C10H16F2N2O5.C3H8/c1-18-7(4-13-9(17)19-2)14-5-10(11,12)3-6(14)8(15)16;1-3-2/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,16);3H2,1-2H3
InChIKeyYAXKHKJRIJOTKM-UHFFFAOYSA-N
XLogP1.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 144633725
(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
CID 146299858
[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 140740932
(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid
CID 131982571
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate
CID 178088045
methyl N-(2-ethoxypropyl)carbamate
CID 115649304
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016067

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane?
The IUPAC name of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane (CID 144633724) is 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane.
What is the SMILES notation for 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane?
The canonical SMILES for 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane is CCC.COC(=O)NCC(OC)N1CC(F)(F)CC1C(=O)O.
What is the InChIKey of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane?
The InChIKey is YAXKHKJRIJOTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O5.C3H8/c1-18-7(4-13-9(17)19-2)14-5-10(11,12)3-6(14)8(15)16;1-3-2/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,16);3H2,1-2H3.
What are the key properties of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane?
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane has a molecular weight of 326.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane is sourced from PubChem (CID 144633724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).