ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate

C12H21NO2 — CID 69033278

IUPACethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CC([C@@H]1N)C2(C)C
InChIInChI=1S/C12H21NO2/c1-4-15-11(14)8-5-7-6-9(10(8)13)12(7,2)3/h7-10H,4-6,13H2,1-3H3/t7-,8+,9?,10-/m1/s1
InChIKeyQSQQIOKAZCMRGD-URJDPWSZSA-N
MW211.30 g/mol
LogP1.56
Rot. Bonds2

About ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate

ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 69033278) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
PubChem CID69033278
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CC([C@@H]1N)C2(C)C
InChIInChI=1S/C12H21NO2/c1-4-15-11(14)8-5-7-6-9(10(8)13)12(7,2)3/h7-10H,4-6,13H2,1-3H3/t7-,8+,9?,10-/m1/s1
InChIKeyQSQQIOKAZCMRGD-URJDPWSZSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232659
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
ethyl 4-amino-2-hydroxycyclohexane-1-carboxylate
CID 117046513
ethyl (1R,2S,3R,5S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 24955209

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate (CID 69033278) is ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate is CCOC(=O)[C@H]1C[C@@H]2CC([C@@H]1N)C2(C)C.
What is the InChIKey of ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is QSQQIOKAZCMRGD-URJDPWSZSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-15-11(14)8-5-7-6-9(10(8)13)12(7,2)3/h7-10H,4-6,13H2,1-3H3/t7-,8+,9?,10-/m1/s1.
What are the key properties of ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 69033278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).