benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate

C21H29NO3 — CID 46884563

IUPACbenzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-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/h3,6-7,11-12,18H,2,4-5,8-10,13-16H2,1H3
InChIKeyTYIVCEKQVDRTNK-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.08
Rot. Bonds5

About benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate (PubChem CID 46884563) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
PubChem CID46884563
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namebenzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-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/h3,6-7,11-12,18H,2,4-5,8-10,13-16H2,1H3
InChIKeyTYIVCEKQVDRTNK-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
(1S,2S)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)cyclohexanecarboxylate
CID 10246840
(S)-2-Acetylamino-3-phenyl-propionic acid 3,5-dimethyl-benzyl ester
CID 10404051

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate (CID 46884563) is benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is TYIVCEKQVDRTNK-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/h3,6-7,11-12,18H,2,4-5,8-10,13-16H2,1H3.
What are the key properties of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).