nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate

C22H33NO3 — CID 91710725

IUPACnonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(C)c1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-8-9-16-26-22(25)20-14-11-15-23(20)21(24)19-13-10-12-18(2)17-19/h10,12-13,17,20H,3-9,11,14-16H2,1-2H3
InChIKeyPKMDUDXHIRZRGH-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.89
Rot. Bonds10

About nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate

nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91710725) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namenonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID91710725
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namenonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(C)c1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-8-9-16-26-22(25)20-14-11-15-23(20)21(24)19-13-10-12-18(2)17-19/h10,12-13,17,20H,3-9,11,14-16H2,1-2H3
InChIKeyPKMDUDXHIRZRGH-UHFFFAOYSA-N
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.89
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

octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529

Frequently Asked Questions

What is the IUPAC name of nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate (CID 91710725) is nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(C)c1.
What is the InChIKey of nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is PKMDUDXHIRZRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-9-16-26-22(25)20-14-11-15-23(20)21(24)19-13-10-12-18(2)17-19/h10,12-13,17,20H,3-9,11,14-16H2,1-2H3.
What are the key properties of nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91710725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).