(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C21H27F2NO6 — CID 172726946

IUPAC(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C21H27F2NO6/c1-21(2,3)30-20(27)24-10-14(8-15(24)18(25)26)13-6-7-16(29-19(22)23)17(9-13)28-11-12-4-5-12/h6-7,9,12,14-15,19H,4-5,8,10-11H2,1-3H3,(H,25,26)/t14?,15-/m1/s1
InChIKeyHGSIMHLHVJSCEB-YSSOQSIOSA-N
MW427.44 g/mol
LogP4.25
Rot. Bonds7

About (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 172726946) has the molecular formula C21H27F2NO6 and a molecular weight of 427.44 g/mol. Its IUPAC name is (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID172726946
Molecular FormulaC21H27F2NO6
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C21H27F2NO6/c1-21(2,3)30-20(27)24-10-14(8-15(24)18(25)26)13-6-7-16(29-19(22)23)17(9-13)28-11-12-4-5-12/h6-7,9,12,14-15,19H,4-5,8,10-11H2,1-3H3,(H,25,26)/t14?,15-/m1/s1
InChIKeyHGSIMHLHVJSCEB-YSSOQSIOSA-N
XLogP4.25
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
CID 175180458
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 175911299
3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
CID 166820280
6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 166820265

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 172726946) is (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HGSIMHLHVJSCEB-YSSOQSIOSA-N. The full InChI is InChI=1S/C21H27F2NO6/c1-21(2,3)30-20(27)24-10-14(8-15(24)18(25)26)13-6-7-16(29-19(22)23)17(9-13)28-11-12-4-5-12/h6-7,9,12,14-15,19H,4-5,8,10-11H2,1-3H3,(H,25,26)/t14?,15-/m1/s1.
What are the key properties of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172726946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).