benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate

C19H27NO3 — CID 11012572

IUPACbenzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)CC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-5-12-18(21)14-17-11-8-13-20(17)19(22)23-15-16-9-6-4-7-10-16/h4,6-7,9-10,17H,2-3,5,8,11-15H2,1H3
InChIKeyBLVDHDCTHKABAP-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.33
Rot. Bonds8

About benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate

benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate (PubChem CID 11012572) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
PubChem CID11012572
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)CC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-5-12-18(21)14-17-11-8-13-20(17)19(22)23-15-16-9-6-4-7-10-16/h4,6-7,9-10,17H,2-3,5,8,11-15H2,1H3
InChIKeyBLVDHDCTHKABAP-UHFFFAOYSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.33
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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Related Compounds

benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
CID 10642227
benzyl (2R)-2-(4-oxoheptyl)pyrrolidine-1-carboxylate
CID 11834092
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
CID 11002835
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate (CID 11012572) is benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate is CCCCCC(=O)CC1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate?
The InChIKey is BLVDHDCTHKABAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-5-12-18(21)14-17-11-8-13-20(17)19(22)23-15-16-9-6-4-7-10-16/h4,6-7,9-10,17H,2-3,5,8,11-15H2,1H3.
What are the key properties of benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate?
benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11012572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).