cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate

C15H29NO2 — CID 69059566

IUPACcis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1NCCC(C)(C)C
InChIInChI=1S/C15H29NO2/c1-5-18-14(17)12-8-6-7-9-13(12)16-11-10-15(2,3)4/h12-13,16H,5-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyAXXWMKALJNTBBA-OLZOCXBDSA-N
MW255.40 g/mol
LogP3.13
Rot. Bonds5

About cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate (PubChem CID 69059566) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate
PubChem CID69059566
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namecis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1NCCC(C)(C)C
InChIInChI=1S/C15H29NO2/c1-5-18-14(17)12-8-6-7-9-13(12)16-11-10-15(2,3)4/h12-13,16H,5-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyAXXWMKALJNTBBA-OLZOCXBDSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate (CID 69059566) is cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1NCCC(C)(C)C.
What is the InChIKey of cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate?
The InChIKey is AXXWMKALJNTBBA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H29NO2/c1-5-18-14(17)12-8-6-7-9-13(12)16-11-10-15(2,3)4/h12-13,16H,5-11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-(3,3-dimethylbutylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 69059566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).