ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C16H29NO6 — CID 59255995

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC
InChIInChI=1S/C16H29NO6/c1-7-21-13(18)9-10-17(15(20)23-16(4,5)6)12(3)11-14(19)22-8-2/h12H,7-11H2,1-6H3
InChIKeyYCWGTQGQYDAGFE-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.52
Rot. Bonds8

About ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 59255995) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID59255995
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC
InChIInChI=1S/C16H29NO6/c1-7-21-13(18)9-10-17(15(20)23-16(4,5)6)12(3)11-14(19)22-8-2/h12H,7-11H2,1-6H3
InChIKeyYCWGTQGQYDAGFE-UHFFFAOYSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.52
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 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate
CID 155731742
Ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 175343011
trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
CID 102189667
Methyl 3-[(ethoxycarbonyl)(propan-2-yl)amino]-2-methylpropanoate
CID 243301
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 9926973
ethyl 3-(N-Boc-N-methylamino)propionate
CID 13896291
Ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
CID 15696583
3-[Cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate
CID 19082956
Methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 20610669
Methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 20751474
Methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 20751475
Ethyl 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]butanoate
CID 21500284

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 59255995) is ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is YCWGTQGQYDAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-7-21-13(18)9-10-17(15(20)23-16(4,5)6)12(3)11-14(19)22-8-2/h12H,7-11H2,1-6H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 331.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 59255995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).