2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C13H20N2O2 — CID 62104592

IUPAC2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESCCC(C)COC(=O)c1cc(N)cn1C1CC1
InChIInChI=1S/C13H20N2O2/c1-3-9(2)8-17-13(16)12-6-10(14)7-15(12)11-4-5-11/h6-7,9,11H,3-5,8,14H2,1-2H3
InChIKeyKYCNYHNXTNXJHR-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.61
Rot. Bonds5

About 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 62104592) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID62104592
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESCCC(C)COC(=O)c1cc(N)cn1C1CC1
InChIInChI=1S/C13H20N2O2/c1-3-9(2)8-17-13(16)12-6-10(14)7-15(12)11-4-5-11/h6-7,9,11H,3-5,8,14H2,1-2H3
InChIKeyKYCNYHNXTNXJHR-UHFFFAOYSA-N
XLogP2.61
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 62104592) is 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is CCC(C)COC(=O)c1cc(N)cn1C1CC1.
What is the InChIKey of 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is KYCNYHNXTNXJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-9(2)8-17-13(16)12-6-10(14)7-15(12)11-4-5-11/h6-7,9,11H,3-5,8,14H2,1-2H3.
What are the key properties of 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 62104592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).