(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid

C12H21NO3 — CID 102632724

IUPAC(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CN(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(12(15)16)7-8-13(2)10-5-3-4-6-11(10)14/h7,10-11,14H,3-6,8H2,1-2H3,(H,15,16)/b9-7-
InChIKeyFLERPNMLBDPKAR-CLFYSBASSA-N
MW227.30 g/mol
LogP1.25
Rot. Bonds4

About (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid

(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid (PubChem CID 102632724) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid
PubChem CID102632724
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CN(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(12(15)16)7-8-13(2)10-5-3-4-6-11(10)14/h7,10-11,14H,3-6,8H2,1-2H3,(H,15,16)/b9-7-
InChIKeyFLERPNMLBDPKAR-CLFYSBASSA-N
XLogP1.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid (CID 102632724) is (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid is C/C(=C/CN(C)C1CCCCC1O)C(=O)O.
What is the InChIKey of (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is FLERPNMLBDPKAR-CLFYSBASSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(12(15)16)7-8-13(2)10-5-3-4-6-11(10)14/h7,10-11,14H,3-6,8H2,1-2H3,(H,15,16)/b9-7-.
What are the key properties of (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid?
(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 102632724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).