methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate

C12H17NO3 — CID 122372191

IUPACmethyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=CCCC1
InChIInChI=1S/C12H17NO3/c1-16-12(15)10-7-8-11(14)13(10)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3/t9-,10+/m1/s1
InChIKeyQUHYYMNZXFCDKI-ZJUUUORDSA-N
MW223.27 g/mol
LogP1.26
Rot. Bonds2

About methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 122372191) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
PubChem CID122372191
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=CCCC1
InChIInChI=1S/C12H17NO3/c1-16-12(15)10-7-8-11(14)13(10)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3/t9-,10+/m1/s1
InChIKeyQUHYYMNZXFCDKI-ZJUUUORDSA-N
XLogP1.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate (CID 122372191) is methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=CCCC1.
What is the InChIKey of methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QUHYYMNZXFCDKI-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-12(15)10-7-8-11(14)13(10)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 122372191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).