[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate

C13H19NO4 — CID 88912314

IUPAC[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate
SMILESC=C[C@@H](C)OC(=O)/C=C/C1=CCCC(N(O)O)C1
InChIInChI=1S/C13H19NO4/c1-3-10(2)18-13(15)8-7-11-5-4-6-12(9-11)14(16)17/h3,5,7-8,10,12,16-17H,1,4,6,9H2,2H3/b8-7+/t10-,12?/m1/s1
InChIKeyAXEOOCRSZRIYDQ-OFSZZIBNSA-N
MW253.30 g/mol
LogP2.22
Rot. Bonds5

About [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate

[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate (PubChem CID 88912314) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate
PubChem CID88912314
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate
SMILESC=C[C@@H](C)OC(=O)/C=C/C1=CCCC(N(O)O)C1
InChIInChI=1S/C13H19NO4/c1-3-10(2)18-13(15)8-7-11-5-4-6-12(9-11)14(16)17/h3,5,7-8,10,12,16-17H,1,4,6,9H2,2H3/b8-7+/t10-,12?/m1/s1
InChIKeyAXEOOCRSZRIYDQ-OFSZZIBNSA-N
XLogP2.22
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid
CID 163626387
[(E)-pent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
CID 20709372
[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 145100230
[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 91379047
benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate
CID 59426502
ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate
CID 163515833
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 58630625
[(E)-pent-3-en-2-yl] (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 23568786
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 91206159
tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11774728
[(2S)-but-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 12901919

Frequently Asked Questions

What is the IUPAC name of [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate?
The IUPAC name of [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate (CID 88912314) is [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate is C=C[C@@H](C)OC(=O)/C=C/C1=CCCC(N(O)O)C1.
What is the InChIKey of [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate?
The InChIKey is AXEOOCRSZRIYDQ-OFSZZIBNSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-10(2)18-13(15)8-7-11-5-4-6-12(9-11)14(16)17/h3,5,7-8,10,12,16-17H,1,4,6,9H2,2H3/b8-7+/t10-,12?/m1/s1.
What are the key properties of [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate?
[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 88912314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).