3-phenylpropyl 3-propylpyrrolidine-3-carboxylate

C17H25NO2 — CID 63145986

IUPAC3-phenylpropyl 3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCCCc2ccccc2)CCNC1
InChIInChI=1S/C17H25NO2/c1-2-10-17(11-12-18-14-17)16(19)20-13-6-9-15-7-4-3-5-8-15/h3-5,7-8,18H,2,6,9-14H2,1H3
InChIKeyWWSHIOFACZDLSP-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.94
Rot. Bonds7

About 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate

3-phenylpropyl 3-propylpyrrolidine-3-carboxylate (PubChem CID 63145986) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-propylpyrrolidine-3-carboxylate
PubChem CID63145986
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-phenylpropyl 3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCCCc2ccccc2)CCNC1
InChIInChI=1S/C17H25NO2/c1-2-10-17(11-12-18-14-17)16(19)20-13-6-9-15-7-4-3-5-8-15/h3-5,7-8,18H,2,6,9-14H2,1H3
InChIKeyWWSHIOFACZDLSP-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 3-propylpiperidine-3-carboxylate
CID 63138075
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
N-ethyl-N-(2-phenylethyl)-3-propylpyrrolidine-3-carboxamide
CID 63144020
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
pentyl 3-propylpiperidine-3-carboxylate
CID 55166073
3-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 79426364
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440250
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
3,3-dimethylbutyl 3-propylpiperidine-3-carboxylate
CID 66225091
tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
2-(2-methylpropoxy)ethyl 3-propylpiperidine-3-carboxylate
CID 106448068

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate?
The IUPAC name of 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate (CID 63145986) is 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate is CCCC1(C(=O)OCCCc2ccccc2)CCNC1.
What is the InChIKey of 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate?
The InChIKey is WWSHIOFACZDLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-10-17(11-12-18-14-17)16(19)20-13-6-9-15-7-4-3-5-8-15/h3-5,7-8,18H,2,6,9-14H2,1H3.
What are the key properties of 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate?
3-phenylpropyl 3-propylpyrrolidine-3-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 63145986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).