tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate

C14H27NO6 — CID 58782047

IUPACtert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate
SMILESCOCOC[C@H](CC(=O)OC(C)(C)C)N(C)CC(=O)OC
InChIInChI=1S/C14H27NO6/c1-14(2,3)21-12(16)7-11(9-20-10-18-5)15(4)8-13(17)19-6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyZHSILPDLOYTPBF-NSHDSACASA-N
MW305.37 g/mol
LogP0.81
Rot. Bonds9

About tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate

tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate (PubChem CID 58782047) has the molecular formula C14H27NO6 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate
PubChem CID58782047
Molecular FormulaC14H27NO6
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Nametert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate
SMILESCOCOC[C@H](CC(=O)OC(C)(C)C)N(C)CC(=O)OC
InChIInChI=1S/C14H27NO6/c1-14(2,3)21-12(16)7-11(9-20-10-18-5)15(4)8-13(17)19-6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyZHSILPDLOYTPBF-NSHDSACASA-N
XLogP0.81
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate
CID 58781951
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
methyl 2-[[(3R)-hexan-3-yl]-methylamino]acetate
CID 90862212
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;propane
CID 142813889
tert-butyl (3S,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
CID 135717549
tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
CID 10018897
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate (CID 58782047) is tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate is COCOC[C@H](CC(=O)OC(C)(C)C)N(C)CC(=O)OC.
What is the InChIKey of tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate?
The InChIKey is ZHSILPDLOYTPBF-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO6/c1-14(2,3)21-12(16)7-11(9-20-10-18-5)15(4)8-13(17)19-6/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate?
tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate has a molecular weight of 305.37 g/mol, XLogP of 0.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate is sourced from PubChem (CID 58782047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).