(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid

C12H19NO2 — CID 163469662

IUPAC(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid
SMILESCCN(C)[C@@H](C(=O)O)C1=CC=CCC1C
InChIInChI=1S/C12H19NO2/c1-4-13(3)11(12(14)15)10-8-6-5-7-9(10)2/h5-6,8-9,11H,4,7H2,1-3H3,(H,14,15)/t9?,11-/m1/s1
InChIKeyBVMZXMUKJBNTNP-HCCKASOXSA-N
MW209.29 g/mol
LogP1.91
Rot. Bonds4

About (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid

(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid (PubChem CID 163469662) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid
PubChem CID163469662
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid
SMILESCCN(C)[C@@H](C(=O)O)C1=CC=CCC1C
InChIInChI=1S/C12H19NO2/c1-4-13(3)11(12(14)15)10-8-6-5-7-9(10)2/h5-6,8-9,11H,4,7H2,1-3H3,(H,14,15)/t9?,11-/m1/s1
InChIKeyBVMZXMUKJBNTNP-HCCKASOXSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Dimethylamino)-2-(3-fluorocyclohexa-1,3-dien-1-yl)acetic acid
CID 90702386
2-(2-Fluoro-3-propylcyclohexa-1,5-dien-1-yl)-2-piperidin-1-ylacetic acid
CID 91175461
2-(Cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid
CID 145300805
2-[Cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid
CID 18380670
(2R)-2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
CID 54219349
2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
CID 54219350
2-Propan-2-yl-1,3,4,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylic acid
CID 57544447
(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
CID 67561697
1-(Dimethylamino)-6-propylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
CID 67825841
(4S)-1,2,3,4,6,7,8,8a-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 69792679
(2S)-2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid
CID 69967116
1,2,3,4,6,7,8,8a-Octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 77718458

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid?
The IUPAC name of (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid (CID 163469662) is (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid is CCN(C)[C@@H](C(=O)O)C1=CC=CCC1C.
What is the InChIKey of (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid?
The InChIKey is BVMZXMUKJBNTNP-HCCKASOXSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-13(3)11(12(14)15)10-8-6-5-7-9(10)2/h5-6,8-9,11H,4,7H2,1-3H3,(H,14,15)/t9?,11-/m1/s1.
What are the key properties of (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid?
(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid has a molecular weight of 209.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid is sourced from PubChem (CID 163469662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).