3-(isocyanatomethyl)-3-methoxypyrrolidine

C7H12N2O2 — CID 105430502

IUPAC3-(isocyanatomethyl)-3-methoxypyrrolidine
SMILESCOC1(CN=C=O)CCNC1
InChIInChI=1S/C7H12N2O2/c1-11-7(5-9-6-10)2-3-8-4-7/h8H,2-5H2,1H3
InChIKeyCSBZXIQOTPIENK-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.30
Rot. Bonds3

About 3-(isocyanatomethyl)-3-methoxypyrrolidine

3-(isocyanatomethyl)-3-methoxypyrrolidine (PubChem CID 105430502) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name3-(isocyanatomethyl)-3-methoxypyrrolidine
PubChem CID105430502
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name3-(isocyanatomethyl)-3-methoxypyrrolidine
SMILESCOC1(CN=C=O)CCNC1
InChIInChI=1S/C7H12N2O2/c1-11-7(5-9-6-10)2-3-8-4-7/h8H,2-5H2,1H3
InChIKeyCSBZXIQOTPIENK-UHFFFAOYSA-N
XLogP-0.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-3-methoxypyrrolidine?
The IUPAC name of 3-(isocyanatomethyl)-3-methoxypyrrolidine (CID 105430502) is 3-(isocyanatomethyl)-3-methoxypyrrolidine.
What is the SMILES notation for 3-(isocyanatomethyl)-3-methoxypyrrolidine?
The canonical SMILES for 3-(isocyanatomethyl)-3-methoxypyrrolidine is COC1(CN=C=O)CCNC1.
What is the InChIKey of 3-(isocyanatomethyl)-3-methoxypyrrolidine?
The InChIKey is CSBZXIQOTPIENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-11-7(5-9-6-10)2-3-8-4-7/h8H,2-5H2,1H3.
What are the key properties of 3-(isocyanatomethyl)-3-methoxypyrrolidine?
3-(isocyanatomethyl)-3-methoxypyrrolidine has a molecular weight of 156.19 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-3-methoxypyrrolidine is sourced from PubChem (CID 105430502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).