cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate

C9H14O3 — CID 10583280

IUPACcis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](C=O)C1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)8-4-3-7(5-8)6-10/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyWZFBBSHFFGLSBQ-JGVFFNPUSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds3

About cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate

cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate (PubChem CID 10583280) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
PubChem CID10583280
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](C=O)C1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)8-4-3-7(5-8)6-10/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyWZFBBSHFFGLSBQ-JGVFFNPUSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate (CID 10583280) is cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@H](C=O)C1.
What is the InChIKey of cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate?
The InChIKey is WZFBBSHFFGLSBQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)8-4-3-7(5-8)6-10/h6-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate?
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate is sourced from PubChem (CID 10583280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).