dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate

C10H15NO4 — CID 10536541

IUPACdimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]1[C@](N)(C(=O)OC)C2
InChIInChI=1S/C10H15NO4/c1-14-8(12)7-5-3-6(7)10(11,4-5)9(13)15-2/h5-7H,3-4,11H2,1-2H3/t5-,6-,7-,10-/m0/s1
InChIKeyHVGPKZLFZVBCFW-QFNGTQGLSA-N
MW213.23 g/mol
LogP-0.31
Rot. Bonds2

About dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate

dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate (PubChem CID 10536541) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
PubChem CID10536541
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namedimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]1[C@](N)(C(=O)OC)C2
InChIInChI=1S/C10H15NO4/c1-14-8(12)7-5-3-6(7)10(11,4-5)9(13)15-2/h5-7H,3-4,11H2,1-2H3/t5-,6-,7-,10-/m0/s1
InChIKeyHVGPKZLFZVBCFW-QFNGTQGLSA-N
XLogP-0.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

carbon dioxide;methyl 2-amino-5-methylbicyclo[2.1.1]hexane-2-carboxylate
CID 158127472
dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
CID 11414013
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate
CID 167717146
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
2-(2-amino-2-methoxycarbonylcyclopropyl)acetic acid;hydrochloride
CID 74893750
dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
CID 170031448
methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 67076753
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate (CID 10536541) is dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate is COC(=O)[C@H]1[C@H]2C[C@@H]1[C@](N)(C(=O)OC)C2.
What is the InChIKey of dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate?
The InChIKey is HVGPKZLFZVBCFW-QFNGTQGLSA-N. The full InChI is InChI=1S/C10H15NO4/c1-14-8(12)7-5-3-6(7)10(11,4-5)9(13)15-2/h5-7H,3-4,11H2,1-2H3/t5-,6-,7-,10-/m0/s1.
What are the key properties of dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate?
dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate is sourced from PubChem (CID 10536541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).