ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C17H28N2O5 — CID 11067781

IUPACethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-6-23-15(21)11(2)9-13(10-12-7-8-18-14(12)20)19-16(22)24-17(3,4)5/h9,12-13H,6-8,10H2,1-5H3,(H,18,20)(H,19,22)/b11-9+/t12-,13+/m0/s1
InChIKeyNXLMEZNLBXSGQN-MTYQHRKZSA-N
MW340.42 g/mol
LogP1.92
Rot. Bonds6

About ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11067781) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID11067781
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nameethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-6-23-15(21)11(2)9-13(10-12-7-8-18-14(12)20)19-16(22)24-17(3,4)5/h9,12-13H,6-8,10H2,1-5H3,(H,18,20)(H,19,22)/b11-9+/t12-,13+/m0/s1
InChIKeyNXLMEZNLBXSGQN-MTYQHRKZSA-N
XLogP1.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11067781) is ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C(C)=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is NXLMEZNLBXSGQN-MTYQHRKZSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-6-23-15(21)11(2)9-13(10-12-7-8-18-14(12)20)19-16(22)24-17(3,4)5/h9,12-13H,6-8,10H2,1-5H3,(H,18,20)(H,19,22)/b11-9+/t12-,13+/m0/s1.
What are the key properties of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11067781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).