ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride

C9H16ClNO2 — CID 11298680

IUPACethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride
SMILESCCOC(=O)/C=C\[C@H]1CCC[NH2+]1.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-5-8-4-3-7-10-8;/h5-6,8,10H,2-4,7H2,1H3;1H/b6-5-;/t8-;/m1./s1
InChIKeyRYTAMKRVFSOZOZ-GFFAQKEESA-N
MW205.69 g/mol
LogP-3.16
Rot. Bonds3

About ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride

ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride (PubChem CID 11298680) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride.

Molecular Properties

Compound Nameethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride
PubChem CID11298680
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Nameethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride
SMILESCCOC(=O)/C=C\[C@H]1CCC[NH2+]1.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-5-8-4-3-7-10-8;/h5-6,8,10H,2-4,7H2,1H3;1H/b6-5-;/t8-;/m1./s1
InChIKeyRYTAMKRVFSOZOZ-GFFAQKEESA-N
XLogP-3.16
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
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 (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride?
The IUPAC name of ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride (CID 11298680) is ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride.
What is the SMILES notation for ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride?
The canonical SMILES for ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride is CCOC(=O)/C=C\[C@H]1CCC[NH2+]1.[Cl-].
What is the InChIKey of ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride?
The InChIKey is RYTAMKRVFSOZOZ-GFFAQKEESA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)6-5-8-4-3-7-10-8;/h5-6,8,10H,2-4,7H2,1H3;1H/b6-5-;/t8-;/m1./s1.
What are the key properties of ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride?
ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride has a molecular weight of 205.69 g/mol, XLogP of -3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2R)-pyrrolidin-1-ium-2-yl]prop-2-enoate chloride is sourced from PubChem (CID 11298680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).