cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C21H29NO3 — CID 46884833

IUPACcyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C21H29NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2,4-5,9-10,19H,3,6-8,11-16H2,1H3
InChIKeyYVFSEWHRDYADAH-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.73
Rot. Bonds5

About cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884833) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884833
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namecyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C21H29NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2,4-5,9-10,19H,3,6-8,11-16H2,1H3
InChIKeyYVFSEWHRDYADAH-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 4333683
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Ethyl 5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 3146745
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
4-phenylbutyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350199

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884833) is cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is YVFSEWHRDYADAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2,4-5,9-10,19H,3,6-8,11-16H2,1H3.
What are the key properties of cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).