methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate

C19H24F2N2O5 — CID 175911288

IUPACmethyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1C(C)=O
InChIInChI=1S/C19H24F2N2O5/c1-11(24)23-9-14(7-15(23)18(25)26-2)22-13-5-6-16(28-19(20)21)17(8-13)27-10-12-3-4-12/h5-6,8,12,14-15,19,22H,3-4,7,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyMJDGUODRSGBSLQ-GJZGRUSLSA-N
MW398.41 g/mol
LogP2.65
Rot. Bonds8

About methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate (PubChem CID 175911288) has the molecular formula C19H24F2N2O5 and a molecular weight of 398.41 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
PubChem CID175911288
Molecular FormulaC19H24F2N2O5
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Namemethyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1C(C)=O
InChIInChI=1S/C19H24F2N2O5/c1-11(24)23-9-14(7-15(23)18(25)26-2)22-13-5-6-16(28-19(20)21)17(8-13)27-10-12-3-4-12/h5-6,8,12,14-15,19,22H,3-4,7,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyMJDGUODRSGBSLQ-GJZGRUSLSA-N
XLogP2.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911274
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
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
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 166820217
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride
CID 175430732
1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 175430872
[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 157023240
(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 (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate (CID 175911288) is methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
The InChIKey is MJDGUODRSGBSLQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24F2N2O5/c1-11(24)23-9-14(7-15(23)18(25)26-2)22-13-5-6-16(28-19(20)21)17(8-13)27-10-12-3-4-12/h5-6,8,12,14-15,19,22H,3-4,7,9-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175911288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).