methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate

C12H17NO2 — CID 11229536

IUPACmethyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1C=CC[C@H]1C1=CCCCC1
InChIInChI=1S/C12H17NO2/c1-15-12(14)13-9-5-8-11(13)10-6-3-2-4-7-10/h5-6,9,11H,2-4,7-8H2,1H3/t11-/m0/s1
InChIKeyCLZDSJOLTXFWAY-NSHDSACASA-N
MW207.27 g/mol
LogP2.84
Rot. Bonds1

About methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate

methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 11229536) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID11229536
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1C=CC[C@H]1C1=CCCCC1
InChIInChI=1S/C12H17NO2/c1-15-12(14)13-9-5-8-11(13)10-6-3-2-4-7-10/h5-6,9,11H,2-4,7-8H2,1H3/t11-/m0/s1
InChIKeyCLZDSJOLTXFWAY-NSHDSACASA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-nonyl-2,3-dihydropyrrole-1-carboxylate
CID 10879623
methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
methyl 3-[(2S)-1-methylpyrrolidin-2-yl]-4H-pyridine-1-carboxylate
CID 11701341
methyl N-[2-(cyclohexen-1-yl)ethyl]-N-(methoxymethyl)carbamate
CID 394082
Methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
CID 10679843
methyl 2-butyl-2H-pyridine-1-carboxylate
CID 12416609
methyl N-cyclohex-2-en-1-yl-N-prop-2-enylcarbamate
CID 10954470
Dgtacyfdwztlob-uhfffaoysa-
CID 21583859
Methyl 6,7,8,9-tetrahydro-1H-1-benzazepine-1-carboxylate
CID 90470234
3-(1-methylpyrrolidin-2-yl)-4H-pyridine-1-carboxylic acid methyl ester
CID 23596738
methyl N-[(2E)-cyclooct-2-en-1-yl]-N-(2,2-dimethylpropyl)carbamate
CID 122495939
Ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate
CID 170553605

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate (CID 11229536) is methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate is COC(=O)N1C=CC[C@H]1C1=CCCCC1.
What is the InChIKey of methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is CLZDSJOLTXFWAY-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-15-12(14)13-9-5-8-11(13)10-6-3-2-4-7-10/h5-6,9,11H,2-4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11229536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).