trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate

C13H25NO2 — CID 125426213

IUPACtrans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
SMILESCC[C@@H]1CCCC[C@]1(N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-10-8-6-7-9-13(10,14)11(15)16-12(2,3)4/h10H,5-9,14H2,1-4H3/t10-,13-/m1/s1
InChIKeyXPNBRSIBPHBXNR-ZWNOBZJWSA-N
MW227.35 g/mol
LogP2.63
Rot. Bonds2

About trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate (PubChem CID 125426213) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
PubChem CID125426213
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametrans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
SMILESCC[C@@H]1CCCC[C@]1(N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-10-8-6-7-9-13(10,14)11(15)16-12(2,3)4/h10H,5-9,14H2,1-4H3/t10-,13-/m1/s1
InChIKeyXPNBRSIBPHBXNR-ZWNOBZJWSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid
CID 54473125
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate
CID 67920795
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
1-amino-2-propylcyclohexane-1-carboxylic acid
CID 121281708
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate (CID 125426213) is trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate is CC[C@@H]1CCCC[C@]1(N)C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate?
The InChIKey is XPNBRSIBPHBXNR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-10-8-6-7-9-13(10,14)11(15)16-12(2,3)4/h10H,5-9,14H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 125426213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).