ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate

C10H17NO2 — CID 10910204

IUPACethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCN1C
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)7-6-9-5-4-8-11(9)2/h6-7,9H,3-5,8H2,1-2H3/b7-6+/t9-/m0/s1
InChIKeyNFQYQLCCUGLALS-UCUJLANTSA-N
MW183.25 g/mol
LogP1.20
Rot. Bonds3

About ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate (PubChem CID 10910204) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate
PubChem CID10910204
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCN1C
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)7-6-9-5-4-8-11(9)2/h6-7,9H,3-5,8H2,1-2H3/b7-6+/t9-/m0/s1
InChIKeyNFQYQLCCUGLALS-UCUJLANTSA-N
XLogP1.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate (CID 10910204) is ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1CCCN1C.
What is the InChIKey of ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate?
The InChIKey is NFQYQLCCUGLALS-UCUJLANTSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-13-10(12)7-6-9-5-4-8-11(9)2/h6-7,9H,3-5,8H2,1-2H3/b7-6+/t9-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 10910204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).