(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C18H21F2NO6 — CID 130359281

IUPAC(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](C(=O)O)[C@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2NO6/c1-18(2,3)27-17(25)21-13(16(24)26-4)8-10(15(22)23)14(21)9-5-6-11(19)12(20)7-9/h5-7,10,13-14H,8H2,1-4H3,(H,22,23)/t10-,13+,14+/m1/s1
InChIKeyCNVFEJCOEARZRA-SWHYSGLUSA-N
MW385.36 g/mol
LogP2.89
Rot. Bonds3

About (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 130359281) has the molecular formula C18H21F2NO6 and a molecular weight of 385.36 g/mol. Its IUPAC name is (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID130359281
Molecular FormulaC18H21F2NO6
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Name(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](C(=O)O)[C@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2NO6/c1-18(2,3)27-17(25)21-13(16(24)26-4)8-10(15(22)23)14(21)9-5-6-11(19)12(20)7-9/h5-7,10,13-14H,8H2,1-4H3,(H,22,23)/t10-,13+,14+/m1/s1
InChIKeyCNVFEJCOEARZRA-SWHYSGLUSA-N
XLogP2.89
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 130359281) is (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COC(=O)[C@@H]1C[C@@H](C(=O)O)[C@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CNVFEJCOEARZRA-SWHYSGLUSA-N. The full InChI is InChI=1S/C18H21F2NO6/c1-18(2,3)27-17(25)21-13(16(24)26-4)8-10(15(22)23)14(21)9-5-6-11(19)12(20)7-9/h5-7,10,13-14H,8H2,1-4H3,(H,22,23)/t10-,13+,14+/m1/s1.
What are the key properties of (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 385.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130359281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).