tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate

C36H60N2O13 — CID 159341545

IUPACtert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC(CC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NCC(=O)OC.C=CCCC[C@H](CC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)OC
InChIInChI=1S/C19H31NO7.C17H29NO6/c1-7-8-9-10-14(11-15(22)27-19(3,4)5)17(26-13(2)21)18(24)20-12-16(23)25-6;1-6-7-8-9-12(10-13(19)24-17(2,3)4)15(21)16(22)18-11-14(20)23-5/h7,14,17H,1,8-12H2,2-6H3,(H,20,24);6,12,15,21H,1,7-11H2,2-5H3,(H,18,22)/t;12-,15?/m.1/s1
InChIKeyLGEXHFXQKXYRQD-RPLHXJLSSA-N
MW728.88 g/mol
LogP3.25
Rot. Bonds21

About tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate

tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate (PubChem CID 159341545) has the molecular formula C36H60N2O13 and a molecular weight of 728.88 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate
PubChem CID159341545
Molecular FormulaC36H60N2O13
Molecular Weight728.88 g/mol
Exact Mass728.41
IUPAC Nametert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC(CC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NCC(=O)OC.C=CCCC[C@H](CC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)OC
InChIInChI=1S/C19H31NO7.C17H29NO6/c1-7-8-9-10-14(11-15(22)27-19(3,4)5)17(26-13(2)21)18(24)20-12-16(23)25-6;1-6-7-8-9-12(10-13(19)24-17(2,3)4)15(21)16(22)18-11-14(20)23-5/h7,14,17H,1,8-12H2,2-6H3,(H,20,24);6,12,15,21H,1,7-11H2,2-5H3,(H,18,22)/t;12-,15?/m.1/s1
InChIKeyLGEXHFXQKXYRQD-RPLHXJLSSA-N
XLogP3.25
TPSA209.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate?
The IUPAC name of tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate (CID 159341545) is tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate?
The canonical SMILES for tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate is C=CCCCC(CC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NCC(=O)OC.C=CCCC[C@H](CC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)OC.
What is the InChIKey of tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate?
The InChIKey is LGEXHFXQKXYRQD-RPLHXJLSSA-N. The full InChI is InChI=1S/C19H31NO7.C17H29NO6/c1-7-8-9-10-14(11-15(22)27-19(3,4)5)17(26-13(2)21)18(24)20-12-16(23)25-6;1-6-7-8-9-12(10-13(19)24-17(2,3)4)15(21)16(22)18-11-14(20)23-5/h7,14,17H,1,8-12H2,2-6H3,(H,20,24);6,12,15,21H,1,7-11H2,2-5H3,(H,18,22)/t;12-,15?/m.1/s1.
What are the key properties of tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate?
tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate has a molecular weight of 728.88 g/mol, XLogP of 3.25, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate is sourced from PubChem (CID 159341545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).