2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate

C16H31NO2 — CID 58462647

IUPAC2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate
SMILESCC(C)CCCC[C@@H]1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C16H31NO2/c1-13(2)8-5-6-9-15-10-7-11-17(15)16(18)19-12-14(3)4/h13-15H,5-12H2,1-4H3/t15-/m1/s1
InChIKeyNCXSRRRRDARDAX-OAHLLOKOSA-N
MW269.43 g/mol
LogP4.46
Rot. Bonds7

About 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate

2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate (PubChem CID 58462647) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate
PubChem CID58462647
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate
SMILESCC(C)CCCC[C@@H]1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C16H31NO2/c1-13(2)8-5-6-9-15-10-7-11-17(15)16(18)19-12-14(3)4/h13-15H,5-12H2,1-4H3/t15-/m1/s1
InChIKeyNCXSRRRRDARDAX-OAHLLOKOSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate (CID 58462647) is 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate is CC(C)CCCC[C@@H]1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate?
The InChIKey is NCXSRRRRDARDAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H31NO2/c1-13(2)8-5-6-9-15-10-7-11-17(15)16(18)19-12-14(3)4/h13-15H,5-12H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate?
2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate has a molecular weight of 269.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R)-2-(5-methylhexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58462647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).