3-phenylpropyl pyrrolidine-1-carboxylate

C14H19NO2 — CID 24845422

IUPAC3-phenylpropyl pyrrolidine-1-carboxylate
SMILESO=C(OCCCc1ccccc1)N1CCCC1
InChIInChI=1S/C14H19NO2/c16-14(15-10-4-5-11-15)17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2
InChIKeyDXDMOTGFUITXKZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.85
Rot. Bonds4

About 3-phenylpropyl pyrrolidine-1-carboxylate

3-phenylpropyl pyrrolidine-1-carboxylate (PubChem CID 24845422) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-phenylpropyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl pyrrolidine-1-carboxylate
PubChem CID24845422
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-phenylpropyl pyrrolidine-1-carboxylate
SMILESO=C(OCCCc1ccccc1)N1CCCC1
InChIInChI=1S/C14H19NO2/c16-14(15-10-4-5-11-15)17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2
InChIKeyDXDMOTGFUITXKZ-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.85
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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Related Compounds

(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 2733696
3-Phenylpropyl pyrrolidin-1-ylacetate
CID 3713301
[3-(dimethylamino)-8-phenyloctyl] N,N-dimethylcarbamate
CID 122189551
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
Carbamic acid, propyl-, 3-phenylpropyl ester
CID 56353
5-Benzyl-3-methyl-1,3-oxazolidin-2-one
CID 3046888
[3-(dimethylamino)-6-phenylhexyl] N,N-dimethylcarbamate
CID 122189549
[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate
CID 122189550
(R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone
CID 10966403
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
Carbamic acid, dimethyl-, 3-phenylpropyl ester
CID 56269

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl pyrrolidine-1-carboxylate?
The IUPAC name of 3-phenylpropyl pyrrolidine-1-carboxylate (CID 24845422) is 3-phenylpropyl pyrrolidine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl pyrrolidine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl pyrrolidine-1-carboxylate is O=C(OCCCc1ccccc1)N1CCCC1.
What is the InChIKey of 3-phenylpropyl pyrrolidine-1-carboxylate?
The InChIKey is DXDMOTGFUITXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c16-14(15-10-4-5-11-15)17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2.
What are the key properties of 3-phenylpropyl pyrrolidine-1-carboxylate?
3-phenylpropyl pyrrolidine-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 24845422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).