cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate

C6H11NO2 — CID 45078849

IUPACcis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]1N
InChIInChI=1S/C6H11NO2/c1-9-6(8)4-2-3-5(4)7/h4-5H,2-3,7H2,1H3/t4-,5+/m1/s1
InChIKeyIMHXOVKGKHSNDO-UHNVWZDZSA-N
MW129.16 g/mol
LogP-0.10
Rot. Bonds1

About cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate

cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate (PubChem CID 45078849) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate
PubChem CID45078849
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namecis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]1N
InChIInChI=1S/C6H11NO2/c1-9-6(8)4-2-3-5(4)7/h4-5H,2-3,7H2,1H3/t4-,5+/m1/s1
InChIKeyIMHXOVKGKHSNDO-UHNVWZDZSA-N
XLogP-0.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate (CID 45078849) is cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@@H]1N.
What is the InChIKey of cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate?
The InChIKey is IMHXOVKGKHSNDO-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H11NO2/c1-9-6(8)4-2-3-5(4)7/h4-5H,2-3,7H2,1H3/t4-,5+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate?
cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate has a molecular weight of 129.16 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-aminocyclobutane-1-carboxylate is sourced from PubChem (CID 45078849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).