methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C16H28N2O5 — CID 14187510

IUPACmethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)12(17-15(21)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)22-6/h10-12H,7-9H2,1-6H3,(H,17,21)
InChIKeyKTUXEQMESTZEQT-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.70
Rot. Bonds4

About methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 14187510) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID14187510
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namemethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)12(17-15(21)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)22-6/h10-12H,7-9H2,1-6H3,(H,17,21)
InChIKeyKTUXEQMESTZEQT-UHFFFAOYSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 14187510) is methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KTUXEQMESTZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)12(17-15(21)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)22-6/h10-12H,7-9H2,1-6H3,(H,17,21).
What are the key properties of methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14187510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).