ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate

C17H31NO6 — CID 86675832

IUPACethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
SMILESCCOC(=O)C(CC)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-9-12(13(19)22-10-2)11-18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h12H,9-11H2,1-8H3
InChIKeyLLSDWDQGSHTVGW-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.75
Rot. Bonds5

About ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate

ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate (PubChem CID 86675832) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
PubChem CID86675832
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Nameethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
SMILESCCOC(=O)C(CC)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-9-12(13(19)22-10-2)11-18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h12H,9-11H2,1-8H3
InChIKeyLLSDWDQGSHTVGW-UHFFFAOYSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-Boc-3-pyrrolidinecarboxylate
CID 4192972
Ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
CID 162686876
trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
CID 102189667
(S)-1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate
CID 1515159
Ethyl (R)-1-Boc-3-pyrrolidinecarboxylate
CID 1515160
ethyl 3-(N-Boc-N-methylamino)propionate
CID 13896291
Ethyl 3-{{[(1,1-dimethylethyl)oxy]carbonyl}[3-(ethyloxy)-3-oxopropyl]amino}butanoate
CID 59255995
3-O-butyl 1-O-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 59401904
Ethyl 1-{[(tert-butoxycarbonyl)(methyl)amino]methyl}cyclopropane-1-carboxylate
CID 60034912
3-Ethoxycarbonyl-methyl-azetidine-1-carboxylic acid tert-butyl ester
CID 67111993
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
Ethyl 3-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 88143618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
The IUPAC name of ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate (CID 86675832) is ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
The canonical SMILES for ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate is CCOC(=O)C(CC)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
The InChIKey is LLSDWDQGSHTVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-9-12(13(19)22-10-2)11-18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h12H,9-11H2,1-8H3.
What are the key properties of ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate has a molecular weight of 345.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate is sourced from PubChem (CID 86675832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).