(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde

C22H34NO3+ — CID 57049852

IUPAC(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
SMILESCC(C)OC(CCCCCc1ccccc1)C(=O)[N+]1(C=O)CCC[C@H]1C
InChIInChI=1S/C22H34NO3/c1-18(2)26-21(22(25)23(17-24)16-10-11-19(23)3)15-9-5-8-14-20-12-6-4-7-13-20/h4,6-7,12-13,17-19,21H,5,8-11,14-16H2,1-3H3/q+1/t19-,21?,23?/m1/s1
InChIKeyRTUMRYIDLWDEOR-VWRAKTAISA-N
MW360.52 g/mol
LogP4.27
Rot. Bonds10

About (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde

(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde (PubChem CID 57049852) has the molecular formula C22H34NO3+ and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
PubChem CID57049852
Molecular FormulaC22H34NO3+
Molecular Weight360.52 g/mol
Exact Mass360.25
IUPAC Name(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
SMILESCC(C)OC(CCCCCc1ccccc1)C(=O)[N+]1(C=O)CCC[C@H]1C
InChIInChI=1S/C22H34NO3/c1-18(2)26-21(22(25)23(17-24)16-10-11-19(23)3)15-9-5-8-14-20-12-6-4-7-13-20/h4,6-7,12-13,17-19,21H,5,8-11,14-16H2,1-3H3/q+1/t19-,21?,23?/m1/s1
InChIKeyRTUMRYIDLWDEOR-VWRAKTAISA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
CID 57189038
[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
CID 56627184
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
2-(8-phenyloctyl)propanedioic acid
CID 20544236
(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
CID 15712745
(2S)-1-(10-phenyl-2-propan-2-yldecanoyl)pyrrolidine-2-carbaldehyde
CID 15712746
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
The IUPAC name of (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde (CID 57049852) is (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde.
What is the SMILES notation for (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
The canonical SMILES for (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde is CC(C)OC(CCCCCc1ccccc1)C(=O)[N+]1(C=O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
The InChIKey is RTUMRYIDLWDEOR-VWRAKTAISA-N. The full InChI is InChI=1S/C22H34NO3/c1-18(2)26-21(22(25)23(17-24)16-10-11-19(23)3)15-9-5-8-14-20-12-6-4-7-13-20/h4,6-7,12-13,17-19,21H,5,8-11,14-16H2,1-3H3/q+1/t19-,21?,23?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde has a molecular weight of 360.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde is sourced from PubChem (CID 57049852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).