cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane

C11H23NO3 — CID 144739628

IUPACcis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane
SMILESCC.CC1(C)C[C@](N)(O)CC[C@@H]1C(=O)O
InChIInChI=1S/C9H17NO3.C2H6/c1-8(2)5-9(10,13)4-3-6(8)7(11)12;1-2/h6,13H,3-5,10H2,1-2H3,(H,11,12);1-2H3/t6-,9-;/m1./s1
InChIKeyZADXNCWRYPDSGH-SOWVLMPRSA-N
MW217.31 g/mol
LogP1.57
Rot. Bonds1

About cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane

cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane (PubChem CID 144739628) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane.

Molecular Properties

Compound Namecis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane
PubChem CID144739628
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namecis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane
SMILESCC.CC1(C)C[C@](N)(O)CC[C@@H]1C(=O)O
InChIInChI=1S/C9H17NO3.C2H6/c1-8(2)5-9(10,13)4-3-6(8)7(11)12;1-2/h6,13H,3-5,10H2,1-2H3,(H,11,12);1-2H3/t6-,9-;/m1./s1
InChIKeyZADXNCWRYPDSGH-SOWVLMPRSA-N
XLogP1.57
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane with MolForge

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Related Compounds

trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 126657384
cis-(1S,4S)-4-hydroxy-2,2-dimethyl-4-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 118334230
4-hydroxy-2,2,4-trimethylcyclohexane-1-carboxamide
CID 90243249
4-amino-4-hydroxycyclohexane-1-carboxylic acid
CID 123288864
3-hydroxy-2,2-dimethyl-3-propan-2-ylcyclopentane-1-carboxylic acid
CID 118103364
(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid
CID 147480393
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride
CID 169447512
1-(4-amino-4-hydroxycyclohexyl)ethanone
CID 45108322
3-amino-3-methylcyclohexane-1-carboxylic acid
CID 76540994
1-aminocyclopentane-1,2-dicarboxylic acid;azane
CID 54610731

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane?
The IUPAC name of cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane (CID 144739628) is cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane.
What is the SMILES notation for cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane?
The canonical SMILES for cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane is CC.CC1(C)C[C@](N)(O)CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane?
The InChIKey is ZADXNCWRYPDSGH-SOWVLMPRSA-N. The full InChI is InChI=1S/C9H17NO3.C2H6/c1-8(2)5-9(10,13)4-3-6(8)7(11)12;1-2/h6,13H,3-5,10H2,1-2H3,(H,11,12);1-2H3/t6-,9-;/m1./s1.
What are the key properties of cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane?
cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane has a molecular weight of 217.31 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane is sourced from PubChem (CID 144739628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).