tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate

C16H29NO6 — CID 176618140

IUPACtert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
SMILESCC(=O)OCCCN(C)CC(=O)OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-12(18)21-10-8-9-17(7)11-13(19)22-16(5,6)14(20)23-15(2,3)4/h8-11H2,1-7H3
InChIKeyAAVPGTCNANRHNX-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.53
Rot. Bonds8

About tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate

tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate (PubChem CID 176618140) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
PubChem CID176618140
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nametert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
SMILESCC(=O)OCCCN(C)CC(=O)OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-12(18)21-10-8-9-17(7)11-13(19)22-16(5,6)14(20)23-15(2,3)4/h8-11H2,1-7H3
InChIKeyAAVPGTCNANRHNX-UHFFFAOYSA-N
XLogP1.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[2-[3-hydroxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
CID 176618115
tert-butyl 2-[3-acetyloxypropyl(3-methoxypropyl)amino]acetate
CID 176618014
2-[2-[2-[2-[hydroxy(methyl)amino]acetyl]oxyethyl-methylamino]acetyl]oxy-2-methylpropanoic acid
CID 169191645
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
CID 171736291
tert-butyl 2-[methyl(methylsulfonylmethyl)amino]acetate
CID 146649341
tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
CID 145159668
tert-butyl 2-[amino(methyl)amino]acetate
CID 11805056
11-acetyloxyundecyl acetate
CID 87784419
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
CID 129286483
tert-butyl 2-[carbamoyl(methyl)amino]acetate
CID 90191357
3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate (CID 176618140) is tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate is CC(=O)OCCCN(C)CC(=O)OC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate?
The InChIKey is AAVPGTCNANRHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-12(18)21-10-8-9-17(7)11-13(19)22-16(5,6)14(20)23-15(2,3)4/h8-11H2,1-7H3.
What are the key properties of tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate?
tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate has a molecular weight of 331.41 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate is sourced from PubChem (CID 176618140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).