3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate

C12H21NO3 — CID 21304408

IUPAC3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCCCN2CCOCC2)CC1
InChIInChI=1S/C12H21NO3/c1-12(3-4-12)11(14)16-8-2-5-13-6-9-15-10-7-13/h2-10H2,1H3
InChIKeyDQTGQWFLIFVCQF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.05
Rot. Bonds5

About 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate

3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate (PubChem CID 21304408) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate
PubChem CID21304408
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCCCN2CCOCC2)CC1
InChIInChI=1S/C12H21NO3/c1-12(3-4-12)11(14)16-8-2-5-13-6-9-15-10-7-13/h2-10H2,1H3
InChIKeyDQTGQWFLIFVCQF-UHFFFAOYSA-N
XLogP1.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate (CID 21304408) is 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCCCN2CCOCC2)CC1.
What is the InChIKey of 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate?
The InChIKey is DQTGQWFLIFVCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(3-4-12)11(14)16-8-2-5-13-6-9-15-10-7-13/h2-10H2,1H3.
What are the key properties of 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate?
3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 21304408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).