3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate

C22H29NO4 — CID 21027759

IUPAC3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate
SMILESO=C(C(=O)N1CCCC1C(=O)OCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H29NO4/c24-20(18-12-5-2-6-13-18)21(25)23-15-7-14-19(23)22(26)27-16-8-11-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2
InChIKeyPSLOTOCMSPTZQN-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.30
Rot. Bonds7

About 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate

3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate (PubChem CID 21027759) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate
PubChem CID21027759
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate
SMILESO=C(C(=O)N1CCCC1C(=O)OCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H29NO4/c24-20(18-12-5-2-6-13-18)21(25)23-15-7-14-19(23)22(26)27-16-8-11-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2
InChIKeyPSLOTOCMSPTZQN-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate (CID 21027759) is 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate is O=C(C(=O)N1CCCC1C(=O)OCCCc1ccccc1)C1CCCCC1.
What is the InChIKey of 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate?
The InChIKey is PSLOTOCMSPTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c24-20(18-12-5-2-6-13-18)21(25)23-15-7-14-19(23)22(26)27-16-8-11-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2.
What are the key properties of 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate?
3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 21027759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).