(4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate

C17H29NO3 — CID 56827745

IUPAC(4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1C(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-12(19)18-11-5-6-15(18)16(20)21-14-9-7-13(8-10-14)17(2,3)4/h13-15H,5-11H2,1-4H3
InChIKeyZBXNXUQTYYXXMY-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.15
Rot. Bonds2

About (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate

(4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate (PubChem CID 56827745) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate
PubChem CID56827745
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1C(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO3/c1-12(19)18-11-5-6-15(18)16(20)21-14-9-7-13(8-10-14)17(2,3)4/h13-15H,5-11H2,1-4H3
InChIKeyZBXNXUQTYYXXMY-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 44365450
L-Proline, N-(cyclohexanecarbonyl)-, isobutyl ester
CID 91695511
L-Proline, N-(cyclohexanecarbonyl)-, butyl ester
CID 91695512
L-Proline, N-(cyclohexanecarbonyl)-, pentyl ester
CID 91695513
L-Proline, N-(cyclohexanecarbonyl)-, isohexyl ester
CID 91695514
L-Proline, N-(cyclohexanecarbonyl)-, hexyl ester
CID 91695515
L-Proline, N-(cyclohexanecarbonyl)-, undecyl ester
CID 91695516
L-Proline, N-(cyclohexanecarbonyl)-, dodecyl ester
CID 91695517
L-Proline, N-(cyclohexanecarbonyl)-, tetradecyl ester
CID 91695518
L-Proline, N-(cyclohexanecarbonyl)-, pentadecyl ester
CID 91695519
L-Proline, N-(cyclohexanecarbonyl)-, hexadecyl ester
CID 91695520
L-Proline, N-(cyclohexanecarbonyl)-, heptadecyl ester
CID 91695521

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate (CID 56827745) is (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1C(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate?
The InChIKey is ZBXNXUQTYYXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12(19)18-11-5-6-15(18)16(20)21-14-9-7-13(8-10-14)17(2,3)4/h13-15H,5-11H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate?
(4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56827745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).