[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate

C14H20Cl2N2O3 — CID 78846665

IUPAC[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
SMILESCC(C)CN1CCOC(COC(=O)c2cc(Cl)c(Cl)[nH]2)C1
InChIInChI=1S/C14H20Cl2N2O3/c1-9(2)6-18-3-4-20-10(7-18)8-21-14(19)12-5-11(15)13(16)17-12/h5,9-10,17H,3-4,6-8H2,1-2H3
InChIKeySSRXQFROPIBJMQ-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.84
Rot. Bonds5

About [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate

[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate (PubChem CID 78846665) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
PubChem CID78846665
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC Name[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
SMILESCC(C)CN1CCOC(COC(=O)c2cc(Cl)c(Cl)[nH]2)C1
InChIInChI=1S/C14H20Cl2N2O3/c1-9(2)6-18-3-4-20-10(7-18)8-21-14(19)12-5-11(15)13(16)17-12/h5,9-10,17H,3-4,6-8H2,1-2H3
InChIKeySSRXQFROPIBJMQ-UHFFFAOYSA-N
XLogP2.84
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate (CID 78846665) is [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate is CC(C)CN1CCOC(COC(=O)c2cc(Cl)c(Cl)[nH]2)C1.
What is the InChIKey of [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The InChIKey is SSRXQFROPIBJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3/c1-9(2)6-18-3-4-20-10(7-18)8-21-14(19)12-5-11(15)13(16)17-12/h5,9-10,17H,3-4,6-8H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate has a molecular weight of 335.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 78846665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).