2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid

C15H23NO4 — CID 90709384

IUPAC2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid
SMILESNC(CC=C1CCOC1=O)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H23NO4/c16-12(5-4-11-6-9-20-14(11)19)15(10-13(17)18)7-2-1-3-8-15/h4,12H,1-3,5-10,16H2,(H,17,18)
InChIKeyBGZKTMNEIJGNDV-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.00
Rot. Bonds5

About 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid

2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid (PubChem CID 90709384) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid
PubChem CID90709384
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid
SMILESNC(CC=C1CCOC1=O)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H23NO4/c16-12(5-4-11-6-9-20-14(11)19)15(10-13(17)18)7-2-1-3-8-15/h4,12H,1-3,5-10,16H2,(H,17,18)
InChIKeyBGZKTMNEIJGNDV-UHFFFAOYSA-N
XLogP2.00
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-amino-2-oxopropyl)cyclohexyl]acetic acid
CID 70185847
2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
CID 68800596
2-[1-[1-amino-2-oxo-2-(2-oxo-1,2-diphenylethoxy)ethyl]cyclohexyl]acetic acid
CID 90807412
2-[1-(1-aminopropyl)-4,4-dimethylcycloheptyl]acetic acid
CID 66097341
(3E)-3-(4-cyclopropyl-4-oxobutylidene)oxolan-2-one
CID 11446867
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid
CID 69331188
2-(1-butan-2-ylcyclopentyl)acetic acid
CID 83817372
(3E)-3-[2-[(1S,4R,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10892515
2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid
CID 174684840
2-[(Z)-(2-oxooxolan-3-ylidene)methyl]guanidine
CID 46785860
(3E)-3-[2-[(5R)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 142079568

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid (CID 90709384) is 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid is NC(CC=C1CCOC1=O)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid?
The InChIKey is BGZKTMNEIJGNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c16-12(5-4-11-6-9-20-14(11)19)15(10-13(17)18)7-2-1-3-8-15/h4,12H,1-3,5-10,16H2,(H,17,18).
What are the key properties of 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid?
2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid has a molecular weight of 281.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-amino-3-(2-oxooxolan-3-ylidene)propyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90709384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).