methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate

C14H25NO5 — CID 88577515

IUPACmethyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate
SMILESCCC(C(C=O)C(=O)OC)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-11(10(9-16)12(17)19-6)15(8-2)13(18)20-14(3,4)5/h9-11H,7-8H2,1-6H3
InChIKeyMFYWTZHXTOXBSB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.01
Rot. Bonds6

About methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate

methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate (PubChem CID 88577515) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate
PubChem CID88577515
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namemethyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate
SMILESCCC(C(C=O)C(=O)OC)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-11(10(9-16)12(17)19-6)15(8-2)13(18)20-14(3,4)5/h9-11H,7-8H2,1-6H3
InChIKeyMFYWTZHXTOXBSB-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate
CID 123630138
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 125180456
potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 163342965
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 89026168
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
methyl (3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 10659864

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate?
The IUPAC name of methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate (CID 88577515) is methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate.
What is the SMILES notation for methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate?
The canonical SMILES for methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate is CCC(C(C=O)C(=O)OC)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate?
The InChIKey is MFYWTZHXTOXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-7-11(10(9-16)12(17)19-6)15(8-2)13(18)20-14(3,4)5/h9-11H,7-8H2,1-6H3.
What are the key properties of methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate?
methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate has a molecular weight of 287.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate is sourced from PubChem (CID 88577515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).