(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid

C11H17NO4 — CID 102631693

IUPAC(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)/C=C/C(=O)O)C1CCCCC1O
InChIInChI=1S/C11H17NO4/c1-12(10(14)6-7-11(15)16)8-4-2-3-5-9(8)13/h6-9,13H,2-5H2,1H3,(H,15,16)/b7-6+
InChIKeyYWYVPFCZVIAMAY-VOTSOKGWSA-N
MW227.26 g/mol
LogP0.39
Rot. Bonds3

About (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid

(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid (PubChem CID 102631693) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid
PubChem CID102631693
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)/C=C/C(=O)O)C1CCCCC1O
InChIInChI=1S/C11H17NO4/c1-12(10(14)6-7-11(15)16)8-4-2-3-5-9(8)13/h6-9,13H,2-5H2,1H3,(H,15,16)/b7-6+
InChIKeyYWYVPFCZVIAMAY-VOTSOKGWSA-N
XLogP0.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 43578331
(Z)-but-2-enedioic acid;2-(propan-2-ylamino)cyclohexan-1-ol
CID 54603531
(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874965
4-[Methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 61431988
(E)-4-[(2-hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 62358516
4-[(2-Hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 76941436
(E)-4-[methyl(oxan-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 82238978
(E)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid
CID 94415082
(E)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-oxobut-2-enoic acid
CID 94415083
N-(2-hydroxycyclohexyl)-N-methylprop-2-enamide
CID 102631748
(E)-N-(2-hydroxycyclohexyl)-N-methylbut-2-enamide
CID 102631755
ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate
CID 102632706

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid (CID 102631693) is (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid is CN(C(=O)/C=C/C(=O)O)C1CCCCC1O.
What is the InChIKey of (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is YWYVPFCZVIAMAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12(10(14)6-7-11(15)16)8-4-2-3-5-9(8)13/h6-9,13H,2-5H2,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 102631693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).