(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid

C12H19NO4 — CID 103965499

IUPAC(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H19NO4/c14-9-12(6-2-1-3-7-12)8-13-10(15)4-5-11(16)17/h4-5,14H,1-3,6-9H2,(H,13,15)(H,16,17)/b5-4+
InChIKeyDMOHXLRXRZVNGC-SNAWJCMRSA-N
MW241.29 g/mol
LogP0.69
Rot. Bonds5

About (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid

(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid (PubChem CID 103965499) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
PubChem CID103965499
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C12H19NO4/c14-9-12(6-2-1-3-7-12)8-13-10(15)4-5-11(16)17/h4-5,14H,1-3,6-9H2,(H,13,15)(H,16,17)/b5-4+
InChIKeyDMOHXLRXRZVNGC-SNAWJCMRSA-N
XLogP0.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
CID 77056110
[1-(hydroxymethyl)cyclopentyl]methylcarbamic acid
CID 66597374
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115701251
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 115362327
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
CID 77056625
4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 103966037
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115362561
tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
CID 66920512
2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81163727
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]pentanamide
CID 103966027
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethylbutanamide
CID 115362678

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid (CID 103965499) is (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid?
The InChIKey is DMOHXLRXRZVNGC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19NO4/c14-9-12(6-2-1-3-7-12)8-13-10(15)4-5-11(16)17/h4-5,14H,1-3,6-9H2,(H,13,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid?
(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 103965499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).