methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate

C13H24N2O2 — CID 58633239

IUPACmethyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](C(C)C(C)C)[C@H](N)[C@@H](N)C1
InChIInChI=1S/C13H24N2O2/c1-7(2)8(3)10-5-9(13(16)17-4)6-11(14)12(10)15/h5,7-8,10-12H,6,14-15H2,1-4H3/t8?,10-,11-,12-/m0/s1
InChIKeyYQGSGOOMJBGUPL-GIQBOEGQSA-N
MW240.35 g/mol
LogP1.05
Rot. Bonds3

About methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate

methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate (PubChem CID 58633239) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
PubChem CID58633239
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](C(C)C(C)C)[C@H](N)[C@@H](N)C1
InChIInChI=1S/C13H24N2O2/c1-7(2)8(3)10-5-9(13(16)17-4)6-11(14)12(10)15/h5,7-8,10-12H,6,14-15H2,1-4H3/t8?,10-,11-,12-/m0/s1
InChIKeyYQGSGOOMJBGUPL-GIQBOEGQSA-N
XLogP1.05
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate (CID 58633239) is methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](C(C)C(C)C)[C@H](N)[C@@H](N)C1.
What is the InChIKey of methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is YQGSGOOMJBGUPL-GIQBOEGQSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-7(2)8(3)10-5-9(13(16)17-4)6-11(14)12(10)15/h5,7-8,10-12H,6,14-15H2,1-4H3/t8?,10-,11-,12-/m0/s1.
What are the key properties of methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate?
methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 58633239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).