2-(4-hydroxyazepan-1-yl)but-3-enoic acid

C10H17NO3 — CID 130608672

IUPAC2-(4-hydroxyazepan-1-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCCC(O)CC1
InChIInChI=1S/C10H17NO3/c1-2-9(10(13)14)11-6-3-4-8(12)5-7-11/h2,8-9,12H,1,3-7H2,(H,13,14)
InChIKeyJIVDLIQZYDJFEI-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.47
Rot. Bonds3

About 2-(4-hydroxyazepan-1-yl)but-3-enoic acid

2-(4-hydroxyazepan-1-yl)but-3-enoic acid (PubChem CID 130608672) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(4-hydroxyazepan-1-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(4-hydroxyazepan-1-yl)but-3-enoic acid
PubChem CID130608672
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(4-hydroxyazepan-1-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCCC(O)CC1
InChIInChI=1S/C10H17NO3/c1-2-9(10(13)14)11-6-3-4-8(12)5-7-11/h2,8-9,12H,1,3-7H2,(H,13,14)
InChIKeyJIVDLIQZYDJFEI-UHFFFAOYSA-N
XLogP0.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyanopiperidin-1-yl)but-3-enoic acid
CID 164650468
2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid
CID 130533557
2-piperazin-1-ylbut-3-enoic acid
CID 130492255
2-(2,3-dimethylpiperidin-1-yl)but-3-enoic acid
CID 130492263
3-(4-hydroxypiperidin-1-yl)-2-methylbutanoic acid
CID 79407467
3-[(3S)-3-hydroxypiperidin-1-yl]-2-methylbutanoic acid
CID 107225641
2-(4-hydroxycyclohexyl)but-3-enoic acid
CID 154996229
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901
methane;1-propan-2-ylpiperidin-4-ol
CID 158347030
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 43013126
1-ethenylpiperidin-3-ol
CID 143186522
2-(4-hydroxypiperidin-1-yl)-N,N-bis(prop-2-enyl)propanamide
CID 110884233

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyazepan-1-yl)but-3-enoic acid?
The IUPAC name of 2-(4-hydroxyazepan-1-yl)but-3-enoic acid (CID 130608672) is 2-(4-hydroxyazepan-1-yl)but-3-enoic acid.
What is the SMILES notation for 2-(4-hydroxyazepan-1-yl)but-3-enoic acid?
The canonical SMILES for 2-(4-hydroxyazepan-1-yl)but-3-enoic acid is C=CC(C(=O)O)N1CCCC(O)CC1.
What is the InChIKey of 2-(4-hydroxyazepan-1-yl)but-3-enoic acid?
The InChIKey is JIVDLIQZYDJFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-9(10(13)14)11-6-3-4-8(12)5-7-11/h2,8-9,12H,1,3-7H2,(H,13,14).
What are the key properties of 2-(4-hydroxyazepan-1-yl)but-3-enoic acid?
2-(4-hydroxyazepan-1-yl)but-3-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyazepan-1-yl)but-3-enoic acid is sourced from PubChem (CID 130608672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).