4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid

C11H19NO2 — CID 62383799

IUPAC4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H19NO2/c1-3-8(2)12-10-6-4-9(5-7-10)11(13)14/h3,8-10,12H,1,4-7H2,2H3,(H,13,14)
InChIKeyNJSJOGQJDLGOOQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.79
Rot. Bonds4

About 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid

4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 62383799) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID62383799
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H19NO2/c1-3-8(2)12-10-6-4-9(5-7-10)11(13)14/h3,8-10,12H,1,4-7H2,2H3,(H,13,14)
InChIKeyNJSJOGQJDLGOOQ-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cis-4-(methylamino)cyclohexanecarboxylic acid
CID 429561
4-[(1-Prop-2-enylcyclopentyl)methylamino]cyclohexane-1-carboxylic acid
CID 122035113
4-Methylaminocyclohexane-1-carboxylic acid
CID 24197306
4-(2-Methylpropylamino)cyclohexane-1-carboxylic acid
CID 9899122
4-(Propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 9964276
4-(Butylamino)cyclohexanecarboxylic acid
CID 43833931
4-(3,3-Dimethylbutylamino)cyclohexane-1-carboxylic acid
CID 57632614
4-(Tert-butylamino)cyclohexane-1-carboxylic acid
CID 59035475
4-(Prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
4-(3-Methylbutylamino)cyclohexane-1-carboxylic acid
CID 60809882
4-(Propylamino)cyclohexane-1-carboxylic acid
CID 60810031
4-(Ethylamino)cyclohexane-1-carboxylic acid
CID 60810195

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid (CID 62383799) is 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid is C=CC(C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NJSJOGQJDLGOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-8(2)12-10-6-4-9(5-7-10)11(13)14/h3,8-10,12H,1,4-7H2,2H3,(H,13,14).
What are the key properties of 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid?
4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-en-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62383799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).