N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide

C39H77N3O6 — CID 159362925

IUPACN-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide
SMILESC=C(C)CC(OCC)C(=O)NC(C)(C)C.CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.CCOC(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H27NO2.C13H27NO2.C12H23NO2/c1-5-17-12(10-11-8-6-7-9-11)13(16)15-14(2,3)4;1-8-16-10(9-12(2,3)4)11(15)14-13(5,6)7;1-7-15-10(8-9(2)3)11(14)13-12(4,5)6/h11-12H,5-10H2,1-4H3,(H,15,16);10H,8-9H2,1-7H3,(H,14,15);10H,2,7-8H2,1,3-6H3,(H,13,14)
InChIKeyLITNSHDMLMEVLS-UHFFFAOYSA-N
MW684.06 g/mol
LogP7.90
Rot. Bonds14

About N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide

N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide (PubChem CID 159362925) has the molecular formula C39H77N3O6 and a molecular weight of 684.06 g/mol. Its IUPAC name is N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide
PubChem CID159362925
Molecular FormulaC39H77N3O6
Molecular Weight684.06 g/mol
Exact Mass683.58
IUPAC NameN-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide
SMILESC=C(C)CC(OCC)C(=O)NC(C)(C)C.CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.CCOC(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H27NO2.C13H27NO2.C12H23NO2/c1-5-17-12(10-11-8-6-7-9-11)13(16)15-14(2,3)4;1-8-16-10(9-12(2,3)4)11(15)14-13(5,6)7;1-7-15-10(8-9(2)3)11(14)13-12(4,5)6/h11-12H,5-10H2,1-4H3,(H,15,16);10H,8-9H2,1-7H3,(H,14,15);10H,2,7-8H2,1,3-6H3,(H,13,14)
InChIKeyLITNSHDMLMEVLS-UHFFFAOYSA-N
XLogP7.90
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.06
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide?
The IUPAC name of N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide (CID 159362925) is N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide.
What is the SMILES notation for N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide?
The canonical SMILES for N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide is C=C(C)CC(OCC)C(=O)NC(C)(C)C.CCOC(CC(C)(C)C)C(=O)NC(C)(C)C.CCOC(CC1CCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide?
The InChIKey is LITNSHDMLMEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2.C13H27NO2.C12H23NO2/c1-5-17-12(10-11-8-6-7-9-11)13(16)15-14(2,3)4;1-8-16-10(9-12(2,3)4)11(15)14-13(5,6)7;1-7-15-10(8-9(2)3)11(14)13-12(4,5)6/h11-12H,5-10H2,1-4H3,(H,15,16);10H,8-9H2,1-7H3,(H,14,15);10H,2,7-8H2,1,3-6H3,(H,13,14).
What are the key properties of N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide?
N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide has a molecular weight of 684.06 g/mol, XLogP of 7.90, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-cyclopentyl-2-ethoxypropanamide;N-tert-butyl-2-ethoxy-4,4-dimethylpentanamide;N-tert-butyl-2-ethoxy-4-methylpent-4-enamide is sourced from PubChem (CID 159362925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).