butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C14H25NO5 — CID 166720638

IUPACbutanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCCC(=O)OC(=O)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-6-8-11(16)19-12(17)9-7-10-15(5)13(18)20-14(2,3)4/h6-10H2,1-5H3
InChIKeyZWIRQUZUOGAOTP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds6

About butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 166720638) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namebutanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID166720638
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namebutanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCCC(=O)OC(=O)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-6-8-11(16)19-12(17)9-7-10-15(5)13(18)20-14(2,3)4/h6-10H2,1-5H3
InChIKeyZWIRQUZUOGAOTP-UHFFFAOYSA-N
XLogP2.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
CID 167204314
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl N-methyl-N-(3-propylhexyl)carbamate
CID 139566665
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745

Frequently Asked Questions

What is the IUPAC name of butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 166720638) is butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCCC(=O)OC(=O)CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is ZWIRQUZUOGAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-6-8-11(16)19-12(17)9-7-10-15(5)13(18)20-14(2,3)4/h6-10H2,1-5H3.
What are the key properties of butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 166720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).