[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

C20H25NO4 — CID 7852289

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO4/c1-13(25-18(22)5-4-17-3-2-6-24-17)19(23)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,13-16H,7-12H2,1H3,(H,21,23)/b5-4+/t13-,14?,15?,16?,20?/m0/s1
InChIKeyCIYUUWFWSJWVDL-IOSXMZNISA-N
MW343.42 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7852289) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7852289
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO4/c1-13(25-18(22)5-4-17-3-2-6-24-17)19(23)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,13-16H,7-12H2,1H3,(H,21,23)/b5-4+/t13-,14?,15?,16?,20?/m0/s1
InChIKeyCIYUUWFWSJWVDL-IOSXMZNISA-N
XLogP3.31
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 129419379
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 11917656
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575805
4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851689
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852318
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506506
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506483
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 42972929
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6254540
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7852289) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is CIYUUWFWSJWVDL-IOSXMZNISA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(25-18(22)5-4-17-3-2-6-24-17)19(23)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,13-16H,7-12H2,1H3,(H,21,23)/b5-4+/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 343.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7852289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).