6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate

C14H23NO4 — CID 174459408

IUPAC6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](C=C(C)C(=O)OC)CC
InChIInChI=1S/C14H23NO4/c1-7-10(8-9(2)12(16)18-6)11(15)13(17)19-14(3,4)5/h8,10,15H,7H2,1-6H3/b9-8?,15-11-/t10-/m0/s1
InChIKeyXFUXNVYHQJXUJV-FFMXDEPGSA-N
MW269.34 g/mol
LogP2.49
Rot. Bonds5

About 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate

6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate (PubChem CID 174459408) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate
PubChem CID174459408
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](C=C(C)C(=O)OC)CC
InChIInChI=1S/C14H23NO4/c1-7-10(8-9(2)12(16)18-6)11(15)13(17)19-14(3,4)5/h8,10,15H,7H2,1-6H3/b9-8?,15-11-/t10-/m0/s1
InChIKeyXFUXNVYHQJXUJV-FFMXDEPGSA-N
XLogP2.49
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate (CID 174459408) is 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](C=C(C)C(=O)OC)CC.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate?
The InChIKey is XFUXNVYHQJXUJV-FFMXDEPGSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-10(8-9(2)12(16)18-6)11(15)13(17)19-14(3,4)5/h8,10,15H,7H2,1-6H3/b9-8?,15-11-/t10-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate?
6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate has a molecular weight of 269.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate is sourced from PubChem (CID 174459408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).