4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

C19H27NO5 — CID 7851689

IUPAC4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27NO5/c1-3-24-16(21)4-5-17(22)25-12(2)18(23)20-19-9-13-6-14(10-19)8-15(7-13)11-19/h4-5,12-15H,3,6-11H2,1-2H3,(H,20,23)/b5-4+/t12-,13?,14?,15?,19?/m0/s1
InChIKeyPUUQDYSFHDDVHC-YHLQWGJOSA-N
MW349.43 g/mol
LogP2.12
Rot. Bonds6

About 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851689) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851689
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27NO5/c1-3-24-16(21)4-5-17(22)25-12(2)18(23)20-19-9-13-6-14(10-19)8-15(7-13)11-19/h4-5,12-15H,3,6-11H2,1-2H3,(H,20,23)/b5-4+/t12-,13?,14?,15?,19?/m0/s1
InChIKeyPUUQDYSFHDDVHC-YHLQWGJOSA-N
XLogP2.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate with MolForge

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852289
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 8020130
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 7555677
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535621
[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673137
4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 11917647

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (CID 7851689) is 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is PUUQDYSFHDDVHC-YHLQWGJOSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-24-16(21)4-5-17(22)25-12(2)18(23)20-19-9-13-6-14(10-19)8-15(7-13)11-19/h4-5,12-15H,3,6-11H2,1-2H3,(H,20,23)/b5-4+/t12-,13?,14?,15?,19?/m0/s1.
What are the key properties of 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 349.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).