1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide

C18H32N2O3 — CID 111434286

IUPAC1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)NCC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H32N2O3/c1-13(21)20-11-5-6-15(20)16(22)19-12-18(23)9-7-14(8-10-18)17(2,3)4/h14-15,23H,5-12H2,1-4H3,(H,19,22)
InChIKeyWDJWXOJJTAFIBB-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.08
Rot. Bonds3

About 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide

1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 111434286) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
PubChem CID111434286
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)NCC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H32N2O3/c1-13(21)20-11-5-6-15(20)16(22)19-12-18(23)9-7-14(8-10-18)17(2,3)4/h14-15,23H,5-12H2,1-4H3,(H,19,22)
InChIKeyWDJWXOJJTAFIBB-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide (CID 111434286) is 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)NCC1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WDJWXOJJTAFIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13(21)20-11-5-6-15(20)16(22)19-12-18(23)9-7-14(8-10-18)17(2,3)4/h14-15,23H,5-12H2,1-4H3,(H,19,22).
What are the key properties of 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide?
1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 324.47 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 111434286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).