trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid

C17H29NO3 — CID 70028434

IUPACtrans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid
SMILESC=C[C@H]1CC[C@@](CCC(CC)C(C)NC(C)=O)(C(=O)O)C1
InChIInChI=1S/C17H29NO3/c1-5-14-7-9-17(11-14,16(20)21)10-8-15(6-2)12(3)18-13(4)19/h5,12,14-15H,1,6-11H2,2-4H3,(H,18,19)(H,20,21)/t12?,14-,15?,17-/m0/s1
InChIKeyXLDLZRDRXWWODY-RZUWBANKSA-N
MW295.42 g/mol
LogP3.37
Rot. Bonds8

About trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid

trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid (PubChem CID 70028434) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid
PubChem CID70028434
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametrans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid
SMILESC=C[C@H]1CC[C@@](CCC(CC)C(C)NC(C)=O)(C(=O)O)C1
InChIInChI=1S/C17H29NO3/c1-5-14-7-9-17(11-14,16(20)21)10-8-15(6-2)12(3)18-13(4)19/h5,12,14-15H,1,6-11H2,2-4H3,(H,18,19)(H,20,21)/t12?,14-,15?,17-/m0/s1
InChIKeyXLDLZRDRXWWODY-RZUWBANKSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid (CID 70028434) is trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid is C=C[C@H]1CC[C@@](CCC(CC)C(C)NC(C)=O)(C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid?
The InChIKey is XLDLZRDRXWWODY-RZUWBANKSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-14-7-9-17(11-14,16(20)21)10-8-15(6-2)12(3)18-13(4)19/h5,12,14-15H,1,6-11H2,2-4H3,(H,18,19)(H,20,21)/t12?,14-,15?,17-/m0/s1.
What are the key properties of trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid?
trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid has a molecular weight of 295.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 70028434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).