2-(cycloheptylamino)-3-methylbut-3-enoic acid

C12H21NO2 — CID 114784625

IUPAC2-(cycloheptylamino)-3-methylbut-3-enoic acid
SMILESC=C(C)C(NC1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9(2)11(12(14)15)13-10-7-5-3-4-6-8-10/h10-11,13H,1,3-8H2,2H3,(H,14,15)
InChIKeyHEVPSQFRSHMLMZ-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.33
Rot. Bonds4

About 2-(cycloheptylamino)-3-methylbut-3-enoic acid

2-(cycloheptylamino)-3-methylbut-3-enoic acid (PubChem CID 114784625) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(cycloheptylamino)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(cycloheptylamino)-3-methylbut-3-enoic acid
PubChem CID114784625
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(cycloheptylamino)-3-methylbut-3-enoic acid
SMILESC=C(C)C(NC1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9(2)11(12(14)15)13-10-7-5-3-4-6-8-10/h10-11,13H,1,3-8H2,2H3,(H,14,15)
InChIKeyHEVPSQFRSHMLMZ-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.33
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

(2S)-2-(cyclohexylamino)propanoic acid;(2S)-2-(cyclopentylamino)propanoic acid
CID 118008390
N-cyclohexyl-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 175055430
2-cyclohexyl-2-(cyclopropylamino)acetic acid
CID 43754546
2-(cyclopentylamino)butanoic acid
CID 60998249
cycloheptylcycloheptane;2-methylprop-2-enoic acid
CID 22186228
N-cyclododecyl-2-methylprop-2-enamide
CID 66733963
2-(cyclohexylamino)-N-cyclopentylpropanamide
CID 43083335
(2S)-2-(cycloheptylamino)propanamide
CID 93300220
2-(cycloheptylamino)-N-cyclohexylpropanamide
CID 43236394
N-cyclohexyl-2-(cyclooctylamino)propanamide
CID 43083622
1-cyclopentyl-3-prop-1-en-2-ylurea
CID 67565838
N-propan-2-ylcycloheptanamine
CID 42562651

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(cycloheptylamino)-3-methylbut-3-enoic acid (CID 114784625) is 2-(cycloheptylamino)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(cycloheptylamino)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(cycloheptylamino)-3-methylbut-3-enoic acid is C=C(C)C(NC1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(cycloheptylamino)-3-methylbut-3-enoic acid?
The InChIKey is HEVPSQFRSHMLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)11(12(14)15)13-10-7-5-3-4-6-8-10/h10-11,13H,1,3-8H2,2H3,(H,14,15).
What are the key properties of 2-(cycloheptylamino)-3-methylbut-3-enoic acid?
2-(cycloheptylamino)-3-methylbut-3-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-3-methylbut-3-enoic acid is sourced from PubChem (CID 114784625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).