ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate

C10H14F2O2 — CID 123873524

IUPACethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate
SMILESCCOC(=O)C=CC1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C10H14F2O2/c1-2-14-10(13)4-3-7-5-8(11)9(12)6-7/h3-4,7-9H,2,5-6H2,1H3/t7?,8-,9+
InChIKeyJRAAWRKVOZYOOA-CBLAIPOGSA-N
MW204.22 g/mol
LogP2.19
Rot. Bonds3

About ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate

ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate (PubChem CID 123873524) has the molecular formula C10H14F2O2 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate
PubChem CID123873524
Molecular FormulaC10H14F2O2
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate
SMILESCCOC(=O)C=CC1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C10H14F2O2/c1-2-14-10(13)4-3-7-5-8(11)9(12)6-7/h3-4,7-9H,2,5-6H2,1H3/t7?,8-,9+
InChIKeyJRAAWRKVOZYOOA-CBLAIPOGSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate?
The IUPAC name of ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate (CID 123873524) is ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate is CCOC(=O)C=CC1C[C@@H](F)[C@@H](F)C1.
What is the InChIKey of ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate?
The InChIKey is JRAAWRKVOZYOOA-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H14F2O2/c1-2-14-10(13)4-3-7-5-8(11)9(12)6-7/h3-4,7-9H,2,5-6H2,1H3/t7?,8-,9+.
What are the key properties of ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate?
ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4R)-3,4-difluorocyclopentyl]prop-2-enoate is sourced from PubChem (CID 123873524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).