methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate

C14H25NO2 — CID 135037498

IUPACmethyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate
SMILESCCCCC1=C[C@@H](C(C)C)N[C@@]1(C)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-6-7-8-11-9-12(10(2)3)15-14(11,4)13(16)17-5/h9-10,12,15H,6-8H2,1-5H3/t12-,14+/m0/s1
InChIKeyPQFYPEUGWYYHJL-GXTWGEPZSA-N
MW239.36 g/mol
LogP2.66
Rot. Bonds5

About methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate

methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate (PubChem CID 135037498) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate
PubChem CID135037498
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate
SMILESCCCCC1=C[C@@H](C(C)C)N[C@@]1(C)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-6-7-8-11-9-12(10(2)3)15-14(11,4)13(16)17-5/h9-10,12,15H,6-8H2,1-5H3/t12-,14+/m0/s1
InChIKeyPQFYPEUGWYYHJL-GXTWGEPZSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate (CID 135037498) is methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate is CCCCC1=C[C@@H](C(C)C)N[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate?
The InChIKey is PQFYPEUGWYYHJL-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H25NO2/c1-6-7-8-11-9-12(10(2)3)15-14(11,4)13(16)17-5/h9-10,12,15H,6-8H2,1-5H3/t12-,14+/m0/s1.
What are the key properties of methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate?
methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 135037498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).