(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid

C14H18NO4+ — CID 90115827

IUPAC(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
SMILESC[N@@+]1(C(=O)OCc2ccccc2)CCCC1C(=O)O
InChIInChI=1S/C14H17NO4/c1-15(9-5-8-12(15)13(16)17)14(18)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/p+1/t12?,15-/m1/s1
InChIKeyLWQLHLUERXPKFP-WPZCJLIBSA-O
MW264.30 g/mol
LogP2.02
Rot. Bonds3

About (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid

(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90115827) has the molecular formula C14H18NO4+ and a molecular weight of 264.30 g/mol. Its IUPAC name is (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID90115827
Molecular FormulaC14H18NO4+
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
SMILESC[N@@+]1(C(=O)OCc2ccccc2)CCCC1C(=O)O
InChIInChI=1S/C14H17NO4/c1-15(9-5-8-12(15)13(16)17)14(18)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/p+1/t12?,15-/m1/s1
InChIKeyLWQLHLUERXPKFP-WPZCJLIBSA-O
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate
CID 87064033
(1S)-1-benzyl-1-phenylpyrrolidin-1-ium-2-carboxylic acid
CID 90115980
benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate
CID 123439371
benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
CID 88750413
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate
CID 54718749
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl N-cyclopropyl-N-[(3S)-piperidin-3-yl]carbamate
CID 66569398
ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid (CID 90115827) is (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid is C[N@@+]1(C(=O)OCc2ccccc2)CCCC1C(=O)O.
What is the InChIKey of (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is LWQLHLUERXPKFP-WPZCJLIBSA-O. The full InChI is InChI=1S/C14H17NO4/c1-15(9-5-8-12(15)13(16)17)14(18)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/p+1/t12?,15-/m1/s1.
What are the key properties of (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90115827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).