methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate

C11H19NO2 — CID 169177443

IUPACmethyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CCCN1C(C)C
InChIInChI=1S/C11H19NO2/c1-9(2)12-8-4-5-10(12)6-7-11(13)14-3/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+/t10-/m0/s1
InChIKeyPQPIBCCSRMTLAU-FGEFZZPRSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds3

About methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate

methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate (PubChem CID 169177443) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
PubChem CID169177443
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CCCN1C(C)C
InChIInChI=1S/C11H19NO2/c1-9(2)12-8-4-5-10(12)6-7-11(13)14-3/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+/t10-/m0/s1
InChIKeyPQPIBCCSRMTLAU-FGEFZZPRSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
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 methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate (CID 169177443) is methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1CCCN1C(C)C.
What is the InChIKey of methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate?
The InChIKey is PQPIBCCSRMTLAU-FGEFZZPRSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)12-8-4-5-10(12)6-7-11(13)14-3/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+/t10-/m0/s1.
What are the key properties of methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 169177443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).