methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate

C20H27F2NO5 — CID 175185009

IUPACmethyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(OC(F)F)c(OCC(C)C)c2)CN1C(C)=O
InChIInChI=1S/C20H27F2NO5/c1-12(2)11-27-18-8-14(5-6-17(18)28-20(21)22)15-7-16(9-19(25)26-4)23(10-15)13(3)24/h5-6,8,12,15-16,20H,7,9-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyXTABXOAWHSOOSU-HZPDHXFCSA-N
MW399.43 g/mol
LogP3.59
Rot. Bonds8

About methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate

methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate (PubChem CID 175185009) has the molecular formula C20H27F2NO5 and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate
PubChem CID175185009
Molecular FormulaC20H27F2NO5
Molecular Weight399.43 g/mol
Exact Mass399.19
IUPAC Namemethyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(OC(F)F)c(OCC(C)C)c2)CN1C(C)=O
InChIInChI=1S/C20H27F2NO5/c1-12(2)11-27-18-8-14(5-6-17(18)28-20(21)22)15-7-16(9-19(25)26-4)23(10-15)13(3)24/h5-6,8,12,15-16,20H,7,9-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyXTABXOAWHSOOSU-HZPDHXFCSA-N
XLogP3.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate (CID 175185009) is methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1C[C@@H](c2ccc(OC(F)F)c(OCC(C)C)c2)CN1C(C)=O.
What is the InChIKey of methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate?
The InChIKey is XTABXOAWHSOOSU-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H27F2NO5/c1-12(2)11-27-18-8-14(5-6-17(18)28-20(21)22)15-7-16(9-19(25)26-4)23(10-15)13(3)24/h5-6,8,12,15-16,20H,7,9-11H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate has a molecular weight of 399.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-1-acetyl-4-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 175185009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).