methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate

C18H28N2O5 — CID 168981103

IUPACmethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC1CC[C@@H](C(=O)OC)N1C(=O)[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-7-9-12-10-11-14(16(22)24-6)20(12)15(21)13(8-2)19-17(23)25-18(3,4)5/h7-8,12-14H,1-2,9-11H2,3-6H3,(H,19,23)/t12?,13-,14-/m0/s1
InChIKeyZBDLSFAVWICPMV-TTZKSVMKSA-N
MW352.43 g/mol
LogP2.17
Rot. Bonds6

About methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 168981103) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID168981103
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC1CC[C@@H](C(=O)OC)N1C(=O)[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-7-9-12-10-11-14(16(22)24-6)20(12)15(21)13(8-2)19-17(23)25-18(3,4)5/h7-8,12-14H,1-2,9-11H2,3-6H3,(H,19,23)/t12?,13-,14-/m0/s1
InChIKeyZBDLSFAVWICPMV-TTZKSVMKSA-N
XLogP2.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate (CID 168981103) is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate is C=CCC1CC[C@@H](C(=O)OC)N1C(=O)[C@H](C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is ZBDLSFAVWICPMV-TTZKSVMKSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-7-9-12-10-11-14(16(22)24-6)20(12)15(21)13(8-2)19-17(23)25-18(3,4)5/h7-8,12-14H,1-2,9-11H2,3-6H3,(H,19,23)/t12?,13-,14-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 168981103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).