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

C17H22F2N2O4 — CID 175911274

IUPACmethyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C17H22F2N2O4/c1-23-16(22)13-6-12(8-20-13)21-11-4-5-14(25-17(18)19)15(7-11)24-9-10-2-3-10/h4-5,7,10,12-13,17,20-21H,2-3,6,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyXIEIFUDGHGDRFC-STQMWFEESA-N
MW356.37 g/mol
LogP2.39
Rot. Bonds8

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

methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate (PubChem CID 175911274) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
PubChem CID175911274
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Namemethyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C17H22F2N2O4/c1-23-16(22)13-6-12(8-20-13)21-11-4-5-14(25-17(18)19)15(7-11)24-9-10-2-3-10/h4-5,7,10,12-13,17,20-21H,2-3,6,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyXIEIFUDGHGDRFC-STQMWFEESA-N
XLogP2.39
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
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)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911288
5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride
CID 175430732
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
(3S)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-oxopiperidine-3-carboxamide
CID 142869382
N-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]ethyl]-2-(1H-imidazol-5-yl)acetamide
CID 162601924
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-[(3S)-6-oxopiperidin-3-yl]benzamide
CID 10473302
dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate
CID 18973702
methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
CID 54502547
methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 130415000
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate (CID 175911274) is methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1.
What is the InChIKey of methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
The InChIKey is XIEIFUDGHGDRFC-STQMWFEESA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-23-16(22)13-6-12(8-20-13)21-11-4-5-14(25-17(18)19)15(7-11)24-9-10-2-3-10/h4-5,7,10,12-13,17,20-21H,2-3,6,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175911274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).