1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate

C15H27NO4 — CID 174377975

IUPAC1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CC)C(CC)CC(=O)OC
InChIInChI=1S/C15H27NO4/c1-7-10(9-12(17)19-6)11(8-2)13(16)14(18)20-15(3,4)5/h10-11,16H,7-9H2,1-6H3/b16-13-/t10?,11-/m0/s1
InChIKeyPAIYDKWBQLBXRZ-DBHLZFAJSA-N
MW285.38 g/mol
LogP2.96
Rot. Bonds7

About 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate

1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate (PubChem CID 174377975) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate
PubChem CID174377975
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CC)C(CC)CC(=O)OC
InChIInChI=1S/C15H27NO4/c1-7-10(9-12(17)19-6)11(8-2)13(16)14(18)20-15(3,4)5/h10-11,16H,7-9H2,1-6H3/b16-13-/t10?,11-/m0/s1
InChIKeyPAIYDKWBQLBXRZ-DBHLZFAJSA-N
XLogP2.96
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-ethanimidoylhexanoate
CID 54524706
Methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate
CID 57316051
Tert-butyl 2-imino-3-methylpentanoate
CID 89022762
Tert-butyl 3-imino-5-methylhexanoate
CID 91086499
Ethyl 3-imino-5-methylhexanoate
CID 91117003
Tert-butyl 2-iminocyclopentane-1-carboxylate
CID 91207213
Ethyl 3-imino-2,5-dimethylhexanoate
CID 123585946
Propyl 2-ethyl-3-iminopentanoate
CID 123702273
2-Methylbutyl 2-iminohexanoate
CID 141321390
3-Methylbutyl 2-iminohexanoate
CID 141321391
ethyl (3R)-3-ethanimidoyl-5-methylhexanoate
CID 144374800
Dipropan-2-yl 3,3,4-triethyl-2-iminohexanedioate
CID 167376503

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate (CID 174377975) is 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate is [H]/N=C(\C(=O)OC(C)(C)C)[C@@H](CC)C(CC)CC(=O)OC.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate?
The InChIKey is PAIYDKWBQLBXRZ-DBHLZFAJSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-10(9-12(17)19-6)11(8-2)13(16)14(18)20-15(3,4)5/h10-11,16H,7-9H2,1-6H3/b16-13-/t10?,11-/m0/s1.
What are the key properties of 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate?
1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate has a molecular weight of 285.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl (3S)-3,4-diethyl-2-iminohexanedioate is sourced from PubChem (CID 174377975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).