(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid

C12H21NO2 — CID 62343320

IUPAC(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-13(9-5-8-12(14)15)10-11-6-3-2-4-7-11/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,14,15)/b8-5+
InChIKeyPDEUHEDXACASFS-VMPITWQZSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds5

About (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid

(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid (PubChem CID 62343320) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
PubChem CID62343320
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-13(9-5-8-12(14)15)10-11-6-3-2-4-7-11/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,14,15)/b8-5+
InChIKeyPDEUHEDXACASFS-VMPITWQZSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[cyclopropylmethyl(methyl)amino]pent-3-en-2-one
CID 177230684
(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
CID 71209049
(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
CID 63956628
(E)-3-chloro-N-(cyclobutylmethyl)-N-methylprop-2-en-1-amine
CID 131248446
(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
CID 102632738
4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
CID 76940823
cycloheptylmethyl(methyl)carbamic acid
CID 146255648
2-[cyclohexylmethyl(methyl)amino]-1-cyclopentylethanone
CID 104750162
ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
CID 80549712
4-[cyclohexylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220036
1-[cyclohexylmethyl(methyl)amino]-3-methylbutan-2-one
CID 79395083
3-[cyclopentylmethyl(methyl)amino]propanamide
CID 62059581

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid (CID 62343320) is (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CC1CCCCC1.
What is the InChIKey of (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid?
The InChIKey is PDEUHEDXACASFS-VMPITWQZSA-N. The full InChI is InChI=1S/C12H21NO2/c1-13(9-5-8-12(14)15)10-11-6-3-2-4-7-11/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,14,15)/b8-5+.
What are the key properties of (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid?
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 62343320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).