3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid

C12H17NO3 — CID 77110073

IUPAC3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid
SMILESCC=CC=CC(=O)NC1CCC(C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-11(14)13-10-7-6-9(8-10)12(15)16/h2-5,9-10H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFAEVXYYRZQPSAM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.49
Rot. Bonds4

About 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid

3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid (PubChem CID 77110073) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid
PubChem CID77110073
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid
SMILESCC=CC=CC(=O)NC1CCC(C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-11(14)13-10-7-6-9(8-10)12(15)16/h2-5,9-10H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFAEVXYYRZQPSAM-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid
CID 57874047
cis-(1S,3R)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid
CID 57874102
3-(Prop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 65998261
(3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid
CID 89374193
methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate
CID 118048956
trans-(1R,3R)-3-(prop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 138491258
4-[[(2E)-penta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
CID 169607685
4-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
CID 54921590
4-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809183
4-ethyl-6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid
CID 64350405
3-(3-Methylbut-2-enamido)cyclopentane-1-carboxylic acid
CID 65998264
3-[(1-Methyl-2-oxopyridine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030153

Frequently Asked Questions

What is the IUPAC name of 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid (CID 77110073) is 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid is CC=CC=CC(=O)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is FAEVXYYRZQPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-5-11(14)13-10-7-6-9(8-10)12(15)16/h2-5,9-10H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid?
3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexa-2,4-dienoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).