methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate

C17H28F2N2O5 — CID 58605380

IUPACmethyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H28F2N2O5/c1-15(2,3)11(20-14(24)26-16(4,5)6)12(22)21-9-17(18,19)8-10(21)13(23)25-7/h10-11H,8-9H2,1-7H3,(H,20,24)/t10-,11+/m0/s1
InChIKeyJUQAUGUJBPEWEN-WDEREUQCSA-N
MW378.42 g/mol
LogP2.34
Rot. Bonds3

About methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 58605380) has the molecular formula C17H28F2N2O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID58605380
Molecular FormulaC17H28F2N2O5
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Namemethyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H28F2N2O5/c1-15(2,3)11(20-14(24)26-16(4,5)6)12(22)21-9-17(18,19)8-10(21)13(23)25-7/h10-11H,8-9H2,1-7H3,(H,20,24)/t10-,11+/m0/s1
InChIKeyJUQAUGUJBPEWEN-WDEREUQCSA-N
XLogP2.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate (CID 58605380) is methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is JUQAUGUJBPEWEN-WDEREUQCSA-N. The full InChI is InChI=1S/C17H28F2N2O5/c1-15(2,3)11(20-14(24)26-16(4,5)6)12(22)21-9-17(18,19)8-10(21)13(23)25-7/h10-11H,8-9H2,1-7H3,(H,20,24)/t10-,11+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 58605380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).