(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid

C10H15NO4 — CID 94415083

IUPAC(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H15NO4/c12-8-4-2-1-3-7(8)11-9(13)5-6-10(14)15/h5-8,12H,1-4H2,(H,11,13)(H,14,15)/b6-5+/t7-,8-/m0/s1
InChIKeyIHOUPTHMWGRVCV-JBGJSGBSSA-N
MW213.23 g/mol
LogP0.05
Rot. Bonds3

About (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 94415083) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid
PubChem CID94415083
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H15NO4/c12-8-4-2-1-3-7(8)11-9(13)5-6-10(14)15/h5-8,12H,1-4H2,(H,11,13)(H,14,15)/b6-5+/t7-,8-/m0/s1
InChIKeyIHOUPTHMWGRVCV-JBGJSGBSSA-N
XLogP0.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[(2-Hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid
CID 123696862
(Z)-4-[(4-hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 127020908
(Z)-4-[(2-hydroxycyclopentyl)amino]-4-oxobut-2-enoic acid
CID 14967668
(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol
CID 54603531
N-(2-hydroxycyclohexyl)prop-2-enamide
CID 55133847
(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168887
(E)-4-[(4-hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 60934419
(E)-4-[(3-hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 60940610
(E)-4-[(2-hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 62358516
(E)-N-(2-hydroxycyclohexyl)but-2-enamide
CID 62365092
4-[(2-Hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76210799
4-(Oxan-2-ylmethylamino)-4-oxobut-2-enoic acid
CID 76912751

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid (CID 94415083) is (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is IHOUPTHMWGRVCV-JBGJSGBSSA-N. The full InChI is InChI=1S/C10H15NO4/c12-8-4-2-1-3-7(8)11-9(13)5-6-10(14)15/h5-8,12H,1-4H2,(H,11,13)(H,14,15)/b6-5+/t7-,8-/m0/s1.
What are the key properties of (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 94415083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).