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

C10H16F2N2O5 — CID 144633725

IUPAC4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)NCC(OC)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C10H16F2N2O5/c1-18-7(4-13-9(17)19-2)14-5-10(11,12)3-6(14)8(15)16/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyDCTXJZPBVVNRSK-UHFFFAOYSA-N
MW282.24 g/mol
LogP0.11
Rot. Bonds5

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

4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 144633725) has the molecular formula C10H16F2N2O5 and a molecular weight of 282.24 g/mol. Its IUPAC name is 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID144633725
Molecular FormulaC10H16F2N2O5
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Name4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)NCC(OC)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C10H16F2N2O5/c1-18-7(4-13-9(17)19-2)14-5-10(11,12)3-6(14)8(15)16/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyDCTXJZPBVVNRSK-UHFFFAOYSA-N
XLogP0.11
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 50.11
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;propane
CID 144633724
(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
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
4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 123425737
1-(3,3-difluoroazetidin-1-yl)-2-methoxypropan-1-one
CID 126989694

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid (CID 144633725) is 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid is 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?
The InChIKey is DCTXJZPBVVNRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O5/c1-18-7(4-13-9(17)19-2)14-5-10(11,12)3-6(14)8(15)16/h6-7H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid?
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 0.11, 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 is sourced from PubChem (CID 144633725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).