3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid

C10H15NO2 — CID 145086383

IUPAC3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)C1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-11-9(7-10(12)13)8-5-3-2-4-6-8/h2-5,8-9,11H,6-7H2,1H3,(H,12,13)
InChIKeyWYVSAVCWVBLUOB-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.18
Rot. Bonds4

About 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid

3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid (PubChem CID 145086383) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
PubChem CID145086383
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)C1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-11-9(7-10(12)13)8-5-3-2-4-6-8/h2-5,8-9,11H,6-7H2,1H3,(H,12,13)
InChIKeyWYVSAVCWVBLUOB-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid
CID 155198863
CID 11145383
CID 11145383
dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
CID 11079111
3-acetamido-3-(2-methylcyclopropyl)propanoic acid
CID 165482378
(3R,4S)-4-amino-5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-hydroxypentanoic acid
CID 58667236
1-[(1-cyclohexa-2,4-dien-1-yl-2-pyridin-2-ylethyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 163735699
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
CID 155055512
5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
CID 143361604
sodium;carbanide;2-(cyclohexa-2,4-dien-1-ylamino)acetic acid
CID 174620375
3-cyclopentyl-3-(propan-2-ylamino)propanoic acid
CID 83637719
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid (CID 145086383) is 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid is CNC(CC(=O)O)C1C=CC=CC1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid?
The InChIKey is WYVSAVCWVBLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-11-9(7-10(12)13)8-5-3-2-4-6-8/h2-5,8-9,11H,6-7H2,1H3,(H,12,13).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid?
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid is sourced from PubChem (CID 145086383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).