[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone

C13H19NO2 — CID 135042881

IUPAC[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H]2CO)C=CCC=C1
InChIInChI=1S/C13H19NO2/c1-13(7-3-2-4-8-13)12(16)14-9-5-6-11(14)10-15/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t11-/m1/s1
InChIKeyMUVUBAJRPQXBIT-LLVKDONJSA-N
MW221.30 g/mol
LogP1.49
Rot. Bonds2

About [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone (PubChem CID 135042881) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone
PubChem CID135042881
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H]2CO)C=CCC=C1
InChIInChI=1S/C13H19NO2/c1-13(7-3-2-4-8-13)12(16)14-9-5-6-11(14)10-15/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t11-/m1/s1
InChIKeyMUVUBAJRPQXBIT-LLVKDONJSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 12619540
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619541
cyclopent-3-en-1-yl-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 126768201
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 54121152
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 57062128
(E,2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 67903974
(2S)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 67903979
(Z,2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 67904261
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 118867110

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone?
The IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone (CID 135042881) is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone?
The canonical SMILES for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone is CC1(C(=O)N2CCC[C@@H]2CO)C=CCC=C1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone?
The InChIKey is MUVUBAJRPQXBIT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(7-3-2-4-8-13)12(16)14-9-5-6-11(14)10-15/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone?
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone has a molecular weight of 221.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone is sourced from PubChem (CID 135042881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).