cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate

C8H11NO2 — CID 45090137

IUPACcis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1CC#N
InChIInChI=1S/C8H11NO2/c1-11-8(10)7-3-2-6(7)4-5-9/h6-7H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyQDJAPPBXNHVVSM-NKWVEPMBSA-N
MW153.18 g/mol
LogP1.10
Rot. Bonds2

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

cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate (PubChem CID 45090137) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate
PubChem CID45090137
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namecis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1CC#N
InChIInChI=1S/C8H11NO2/c1-11-8(10)7-3-2-6(7)4-5-9/h6-7H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyQDJAPPBXNHVVSM-NKWVEPMBSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate (CID 45090137) is cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1CC#N.
What is the InChIKey of cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate?
The InChIKey is QDJAPPBXNHVVSM-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)7-3-2-6(7)4-5-9/h6-7H,2-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate?
cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-(cyanomethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 45090137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).