cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid

C12H23NO2 — CID 173481329

IUPACcis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)[C@@H]1CCC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-9(2)13(4)10-6-5-7-12(3,8-10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)/t10-,12-/m1/s1
InChIKeyBTUISAFLFZGEQF-ZYHUDNBSSA-N
MW213.32 g/mol
LogP2.36
Rot. Bonds3

About cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid

cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 173481329) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID173481329
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namecis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)[C@@H]1CCC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-9(2)13(4)10-6-5-7-12(3,8-10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)/t10-,12-/m1/s1
InChIKeyBTUISAFLFZGEQF-ZYHUDNBSSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
3-fluoro-1-methylcyclohexane-1-carboxylic acid
CID 84764228
ethyl 1-(methylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636967
3-[methyl(propan-2-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79650663
[3-[methyl(propan-2-yl)amino]-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79656766
3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79641743
ethyl 1-(cyclopropylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636428
3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid
CID 79636593
[1-(methylamino)-3-[methyl(propan-2-yl)amino]cyclopentyl]methanol
CID 79656680
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163
1-amino-3-(dimethylamino)cyclohexane-1-carboxylic acid
CID 79636513
4-[methyl(propan-2-yl)amino]piperidine-1-carboxylic acid
CID 22047993

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid (CID 173481329) is cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid is CC(C)N(C)[C@@H]1CCC[C@@](C)(C(=O)O)C1.
What is the InChIKey of cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is BTUISAFLFZGEQF-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)13(4)10-6-5-7-12(3,8-10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)/t10-,12-/m1/s1.
What are the key properties of cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 173481329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).