4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid

C14H21NO3 — CID 163586430

IUPAC4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid
SMILESCC1C=CCC(CN2CCOC(C(=O)O)C2)C=C1
InChIInChI=1S/C14H21NO3/c1-11-3-2-4-12(6-5-11)9-15-7-8-18-13(10-15)14(16)17/h2-3,5-6,11-13H,4,7-10H2,1H3,(H,16,17)
InChIKeyGLWNPXXMBTTZEZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.54
Rot. Bonds3

About 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid

4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid (PubChem CID 163586430) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid
PubChem CID163586430
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid
SMILESCC1C=CCC(CN2CCOC(C(=O)O)C2)C=C1
InChIInChI=1S/C14H21NO3/c1-11-3-2-4-12(6-5-11)9-15-7-8-18-13(10-15)14(16)17/h2-3,5-6,11-13H,4,7-10H2,1H3,(H,16,17)
InChIKeyGLWNPXXMBTTZEZ-UHFFFAOYSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethyl)morpholine-2-carboxylic acid;hydrochloride
CID 53393294
4-(2-methylpentyl)morpholine-2-carboxylic acid
CID 62266429
5-[(2-ethylmorpholin-4-yl)methyl]oxolane-2-carboxylic acid
CID 62299244
(2S)-4-[2-(cyclopropen-1-yl)ethyl]morpholine-2-carboxylic acid
CID 124567569
4-[(4-methylmorpholin-2-yl)methyl]morpholine-2-carboxamide
CID 175806629
4-[2-(oxolan-2-yl)ethyl]morpholine-2-carboxylic acid
CID 65162198
4-(pyrimidin-2-ylmethyl)morpholine-2-carboxylic acid
CID 62699016
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
4-(3-ethoxypropyl)morpholine-2-carboxylic acid
CID 65180987
5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]oxolane-2-carboxylic acid
CID 81204835
4-[(3-propylimidazol-4-yl)methyl]morpholine-2-carboxylic acid
CID 66129464

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid (CID 163586430) is 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid is CC1C=CCC(CN2CCOC(C(=O)O)C2)C=C1.
What is the InChIKey of 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid?
The InChIKey is GLWNPXXMBTTZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-3-2-4-12(6-5-11)9-15-7-8-18-13(10-15)14(16)17/h2-3,5-6,11-13H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid?
4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclohepta-2,5-dien-1-yl)methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 163586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).