(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid

C18H21F2NO5 — CID 172720882

IUPAC(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
SMILES[2H]C([2H])(Oc1cc(C2C[C@H](C(=O)O)N(C(C)=O)C2)ccc1OC(F)F)C1CC1
InChIInChI=1S/C18H21F2NO5/c1-10(22)21-8-13(6-14(21)17(23)24)12-4-5-15(26-18(19)20)16(7-12)25-9-11-2-3-11/h4-5,7,11,13-14,18H,2-3,6,8-9H2,1H3,(H,23,24)/t13?,14-/m1/s1/i9D2
InChIKeyGMPXGCDMNDJXST-FRXAAVCHSA-N
MW371.38 g/mol
LogP2.87
Rot. Bonds7

About (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid

(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 172720882) has the molecular formula C18H21F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID172720882
Molecular FormulaC18H21F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
SMILES[2H]C([2H])(Oc1cc(C2C[C@H](C(=O)O)N(C(C)=O)C2)ccc1OC(F)F)C1CC1
InChIInChI=1S/C18H21F2NO5/c1-10(22)21-8-13(6-14(21)17(23)24)12-4-5-15(26-18(19)20)16(7-12)25-9-11-2-3-11/h4-5,7,11,13-14,18H,2-3,6,8-9H2,1H3,(H,23,24)/t13?,14-/m1/s1/i9D2
InChIKeyGMPXGCDMNDJXST-FRXAAVCHSA-N
XLogP2.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023344
[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 166820217
6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide
CID 166820533
6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
CID 166820287
[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 157023240
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
CID 162355322

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid (CID 172720882) is (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid is [2H]C([2H])(Oc1cc(C2C[C@H](C(=O)O)N(C(C)=O)C2)ccc1OC(F)F)C1CC1.
What is the InChIKey of (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GMPXGCDMNDJXST-FRXAAVCHSA-N. The full InChI is InChI=1S/C18H21F2NO5/c1-10(22)21-8-13(6-14(21)17(23)24)12-4-5-15(26-18(19)20)16(7-12)25-9-11-2-3-11/h4-5,7,11,13-14,18H,2-3,6,8-9H2,1H3,(H,23,24)/t13?,14-/m1/s1/i9D2.
What are the key properties of (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172720882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).