methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate

C18H23F2NO4 — CID 175174613

IUPACmethyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C18H23F2NO4/c1-23-17(22)8-14-6-13(9-21-14)12-4-5-15(25-18(19)20)16(7-12)24-10-11-2-3-11/h4-5,7,11,13-14,18,21H,2-3,6,8-10H2,1H3/t13?,14-/m0/s1
InChIKeyVRWICGJTHHTPAF-KZUDCZAMSA-N
MW355.38 g/mol
LogP3.09
Rot. Bonds8

About methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate

methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate (PubChem CID 175174613) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
PubChem CID175174613
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Namemethyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C18H23F2NO4/c1-23-17(22)8-14-6-13(9-21-14)12-4-5-15(25-18(19)20)16(7-12)24-10-11-2-3-11/h4-5,7,11,13-14,18,21H,2-3,6,8-10H2,1H3/t13?,14-/m0/s1
InChIKeyVRWICGJTHHTPAF-KZUDCZAMSA-N
XLogP3.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
CID 157023324
(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 175188333
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 175608307
methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911274
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
CID 175180458
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate (CID 175174613) is methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1.
What is the InChIKey of methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate?
The InChIKey is VRWICGJTHHTPAF-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-23-17(22)8-14-6-13(9-21-14)12-4-5-15(25-18(19)20)16(7-12)24-10-11-2-3-11/h4-5,7,11,13-14,18,21H,2-3,6,8-10H2,1H3/t13?,14-/m0/s1.
What are the key properties of methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate has a molecular weight of 355.38 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 175174613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).