trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C12H21NO4 — CID 24720881

IUPACtrans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m1/s1
InChIKeyJSGHMGKJNZTKGF-RKDXNWHRSA-N
MW243.30 g/mol
LogP2.15
Rot. Bonds2

About trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 24720881) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID24720881
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m1/s1
InChIKeyJSGHMGKJNZTKGF-RKDXNWHRSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 4420316
(1r,4r)-4-((((Tert-butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid
CID 736918
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 10588189
(R)-Boc-4-amino-5-methylhexanoic acid
CID 2755925
2-(1-((((Tert-butoxy)carbonyl)amino)methyl)cyclohexyl)acetic acid
CID 2755941
(1S,2R)-2-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 1512489
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
CID 2755995
Boc-DL-Cha-OH
CID 2817530
2-(((Tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 3559319
(1S,2S)-Boc-Achc
CID 6987990
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 7014890
(3S)-3-((((tert-butoxy)carbonyl)amino)methyl)-5-methylhexanoic acid
CID 59729474

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 24720881) is trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JSGHMGKJNZTKGF-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).