methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C16H28N2O5 — CID 164665825

IUPACmethyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C(CCC[C@H]1CC(C)C(=O)N1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-10-9-11(17-13(10)19)7-6-8-12(14(20)22-5)18-15(21)23-16(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,21)/t10?,11-,12?/m0/s1
InChIKeyQUNIFTSWFKESFG-CXQJBGSLSA-N
MW328.41 g/mol
LogP1.75
Rot. Bonds6

About methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 164665825) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID164665825
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namemethyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C(CCC[C@H]1CC(C)C(=O)N1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-10-9-11(17-13(10)19)7-6-8-12(14(20)22-5)18-15(21)23-16(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,21)/t10?,11-,12?/m0/s1
InChIKeyQUNIFTSWFKESFG-CXQJBGSLSA-N
XLogP1.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 164665825) is methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)C(CCC[C@H]1CC(C)C(=O)N1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is QUNIFTSWFKESFG-CXQJBGSLSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10-9-11(17-13(10)19)7-6-8-12(14(20)22-5)18-15(21)23-16(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,21)/t10?,11-,12?/m0/s1.
What are the key properties of methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 328.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 164665825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).