2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid

C12H21NO3 — CID 106362430

IUPAC2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
SMILESCCC(=CCNC1CCCC1CO)C(=O)O
InChIInChI=1S/C12H21NO3/c1-2-9(12(15)16)6-7-13-11-5-3-4-10(11)8-14/h6,10-11,13-14H,2-5,7-8H2,1H3,(H,15,16)
InChIKeyVMBSKMWRJUFERA-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.16
Rot. Bonds6

About 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid

2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid (PubChem CID 106362430) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
PubChem CID106362430
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
SMILESCCC(=CCNC1CCCC1CO)C(=O)O
InChIInChI=1S/C12H21NO3/c1-2-9(12(15)16)6-7-13-11-5-3-4-10(11)8-14/h6,10-11,13-14H,2-5,7-8H2,1H3,(H,15,16)
InChIKeyVMBSKMWRJUFERA-UHFFFAOYSA-N
XLogP1.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.16
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-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylbut-2-enoic acid
CID 106362516
2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
CID 103235504
4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
CID 103261099
(E)-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362463
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbut-2-enoic acid
CID 106362470
[2-[[(E)-but-2-enyl]amino]cyclopentyl]methanol
CID 106360609
2-ethyl-N-(3-methylbut-2-enyl)cyclopentan-1-amine
CID 103522734
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid
CID 141194189
[2-[(3-chloro-2-methylprop-2-enyl)amino]cyclopentyl]methanol
CID 106438361
2-[[2-(hydroxymethyl)cyclopentyl]amino]-N-pentan-2-ylacetamide
CID 106360724

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid (CID 106362430) is 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid is CCC(=CCNC1CCCC1CO)C(=O)O.
What is the InChIKey of 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid?
The InChIKey is VMBSKMWRJUFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-9(12(15)16)6-7-13-11-5-3-4-10(11)8-14/h6,10-11,13-14H,2-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid?
2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid is sourced from PubChem (CID 106362430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).