(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid

C12H23NO2 — CID 101110280

IUPAC(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1CC[C@@H](C(=O)O)C[C@]1(C)N
InChIInChI=1S/C12H23NO2/c1-11(2,3)9-6-5-8(10(14)15)7-12(9,4)13/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8-,9+,12+/m1/s1
InChIKeyKGICFBKXNUNABJ-PTRXPTGYSA-N
MW213.32 g/mol
LogP2.25
Rot. Bonds1

About (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid

(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid (PubChem CID 101110280) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid
PubChem CID101110280
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1CC[C@@H](C(=O)O)C[C@]1(C)N
InChIInChI=1S/C12H23NO2/c1-11(2,3)9-6-5-8(10(14)15)7-12(9,4)13/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8-,9+,12+/m1/s1
InChIKeyKGICFBKXNUNABJ-PTRXPTGYSA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-methylcyclohexane-1-carboxylic acid
CID 76540994
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
2,2-diethylcyclohexane-1,4-dicarboxylic acid
CID 139838187
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
4-(3-aminopropyl)cyclohexane-1-carboxylic acid
CID 126844543
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786
3-acetyl-3-methylcyclopentane-1-carboxylic acid
CID 89159175
4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid
CID 66821857
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87456882
2-(1-amino-3-tert-butylcyclobutyl)acetic acid
CID 174479770

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid (CID 101110280) is (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid is CC(C)(C)[C@@H]1CC[C@@H](C(=O)O)C[C@]1(C)N.
What is the InChIKey of (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is KGICFBKXNUNABJ-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2,3)9-6-5-8(10(14)15)7-12(9,4)13/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8-,9+,12+/m1/s1.
What are the key properties of (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid?
(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 101110280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).