methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate

C20H28F2N2O5 — CID 71014556

IUPACmethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate
SMILESCOCC(C(=O)OC)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H28F2N2O5/c1-20(2,3)29-19(26)23-16-10-24(17(11-27-4)18(25)28-5)9-13(16)12-6-7-14(21)15(22)8-12/h6-8,13,16-17H,9-11H2,1-5H3,(H,23,26)/t13-,16+,17?/m0/s1
InChIKeyZBCJIZBRYFFKSY-XVMZJDAESA-N
MW414.45 g/mol
LogP2.45
Rot. Bonds6

About methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate

methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate (PubChem CID 71014556) has the molecular formula C20H28F2N2O5 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate
PubChem CID71014556
Molecular FormulaC20H28F2N2O5
Molecular Weight414.45 g/mol
Exact Mass414.20
IUPAC Namemethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate
SMILESCOCC(C(=O)OC)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H28F2N2O5/c1-20(2,3)29-19(26)23-16-10-24(17(11-27-4)18(25)28-5)9-13(16)12-6-7-14(21)15(22)8-12/h6-8,13,16-17H,9-11H2,1-5H3,(H,23,26)/t13-,16+,17?/m0/s1
InChIKeyZBCJIZBRYFFKSY-XVMZJDAESA-N
XLogP2.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate?
The IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate (CID 71014556) is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate.
What is the SMILES notation for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate?
The canonical SMILES for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate is COCC(C(=O)OC)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate?
The InChIKey is ZBCJIZBRYFFKSY-XVMZJDAESA-N. The full InChI is InChI=1S/C20H28F2N2O5/c1-20(2,3)29-19(26)23-16-10-24(17(11-27-4)18(25)28-5)9-13(16)12-6-7-14(21)15(22)8-12/h6-8,13,16-17H,9-11H2,1-5H3,(H,23,26)/t13-,16+,17?/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate?
methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate has a molecular weight of 414.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-methoxypropanoate is sourced from PubChem (CID 71014556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).