7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate

C15H27NO4 — CID 135171733

IUPAC7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate
SMILESC=NC(C(=O)OC)C(C)(C)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-14(2,3)20-11(17)9-8-10-15(4,5)12(16-6)13(18)19-7/h12H,6,8-10H2,1-5,7H3
InChIKeyDPNMVOLIEGKMKI-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.77
Rot. Bonds7

About 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate

7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate (PubChem CID 135171733) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate
PubChem CID135171733
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate
SMILESC=NC(C(=O)OC)C(C)(C)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-14(2,3)20-11(17)9-8-10-15(4,5)12(16-6)13(18)19-7/h12H,6,8-10H2,1-5,7H3
InChIKeyDPNMVOLIEGKMKI-UHFFFAOYSA-N
XLogP2.77
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl pentanoate;hydrazine
CID 174371267
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
CID 174860183
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 10-iododecanoate
CID 139600441
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate (CID 135171733) is 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate is C=NC(C(=O)OC)C(C)(C)CCCC(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate?
The InChIKey is DPNMVOLIEGKMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-14(2,3)20-11(17)9-8-10-15(4,5)12(16-6)13(18)19-7/h12H,6,8-10H2,1-5,7H3.
What are the key properties of 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate?
7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate has a molecular weight of 285.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-methyl 3,3-dimethyl-2-(methylideneamino)heptanedioate is sourced from PubChem (CID 135171733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).