methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate

C10H11NO2 — CID 125041651

IUPACmethyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
SMILESCOC(=O)C12C3[C@@H]4C5[C@@H]3[C@@H]1C5(N)[C@@H]42
InChIInChI=1S/C10H11NO2/c1-13-8(12)9-4-2-5-3(4)7(9)10(5,11)6(2)9/h2-7H,11H2,1H3/t2-,3-,4?,5?,6+,7+,9?,10?/m1/s1
InChIKeyHVCJUTNLXOJYCO-GKFLVMEFSA-N
MW177.20 g/mol
LogP-0.39
Rot. Bonds1

About methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate

methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate (PubChem CID 125041651) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
PubChem CID125041651
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
SMILESCOC(=O)C12C3[C@@H]4C5[C@@H]3[C@@H]1C5(N)[C@@H]42
InChIInChI=1S/C10H11NO2/c1-13-8(12)9-4-2-5-3(4)7(9)10(5,11)6(2)9/h2-7H,11H2,1H3/t2-,3-,4?,5?,6+,7+,9?,10?/m1/s1
InChIKeyHVCJUTNLXOJYCO-GKFLVMEFSA-N
XLogP-0.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl prismane-1-carboxylate
CID 102022545
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
CID 124763820
methyl 4-(aminomethyl)cubane-1-carboxylate
CID 59460933
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 23228581
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
dimethyl 11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 14381409
dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10628018
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
methyl 4-(trifluoromethyl)cubane-1-carboxylate
CID 155982311

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate?
The IUPAC name of methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate (CID 125041651) is methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate.
What is the SMILES notation for methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate?
The canonical SMILES for methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate is COC(=O)C12C3[C@@H]4C5[C@@H]3[C@@H]1C5(N)[C@@H]42.
What is the InChIKey of methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate?
The InChIKey is HVCJUTNLXOJYCO-GKFLVMEFSA-N. The full InChI is InChI=1S/C10H11NO2/c1-13-8(12)9-4-2-5-3(4)7(9)10(5,11)6(2)9/h2-7H,11H2,1H3/t2-,3-,4?,5?,6+,7+,9?,10?/m1/s1.
What are the key properties of methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate?
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate is sourced from PubChem (CID 125041651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).