methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate

C11H18N2O5 — CID 102348552

IUPACmethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-7-6(9(15)17-4)5-12-8(7)14/h6-7H,5H2,1-4H3,(H,12,14)(H,13,16)/t6-,7+/m1/s1
InChIKeyRHXPCAWFQWDNJR-RQJHMYQMSA-N
MW258.27 g/mol
LogP-0.20
Rot. Bonds2

About methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate

methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 102348552) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate
PubChem CID102348552
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Namemethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-7-6(9(15)17-4)5-12-8(7)14/h6-7H,5H2,1-4H3,(H,12,14)(H,13,16)/t6-,7+/m1/s1
InChIKeyRHXPCAWFQWDNJR-RQJHMYQMSA-N
XLogP-0.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate (CID 102348552) is methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RHXPCAWFQWDNJR-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-7-6(9(15)17-4)5-12-8(7)14/h6-7H,5H2,1-4H3,(H,12,14)(H,13,16)/t6-,7+/m1/s1.
What are the key properties of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate?
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 102348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).