(2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate

C19H29NO2 — CID 3053131

IUPAC(2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C
InChIInChI=1S/C19H29NO2/c1-4-6-10-14-20-15-13-19(16(20)3,22-18(21)5-2)17-11-8-7-9-12-17/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3
InChIKeyIIOBWCRYJATMQQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.12
Rot. Bonds7

About (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate

(2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate (PubChem CID 3053131) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate.

Molecular Properties

Compound Name(2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate
PubChem CID3053131
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C
InChIInChI=1S/C19H29NO2/c1-4-6-10-14-20-15-13-19(16(20)3,22-18(21)5-2)17-11-8-7-9-12-17/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3
InChIKeyIIOBWCRYJATMQQ-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate?
The IUPAC name of (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate (CID 3053131) is (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate.
What is the SMILES notation for (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate?
The canonical SMILES for (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate is CCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C.
What is the InChIKey of (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate?
The InChIKey is IIOBWCRYJATMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-4-6-10-14-20-15-13-19(16(20)3,22-18(21)5-2)17-11-8-7-9-12-17/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3.
What are the key properties of (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate?
(2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate has a molecular weight of 303.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-pentyl-3-phenylpyrrolidin-3-yl) propanoate is sourced from PubChem (CID 3053131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).