(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

C14H18NO5+ — CID 54353737

IUPAC(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C(O)CC[N+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO5/c1-10-12(16)7-8-15(10,13(17)18)14(19)20-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3/p+1/t10-,12?,15?/m1/s1
InChIKeyWIVQBSPQQXRHCP-CKQAKLJMSA-O
MW280.30 g/mol
LogP1.97
Rot. Bonds2

About (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid

(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 54353737) has the molecular formula C14H18NO5+ and a molecular weight of 280.30 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID54353737
Molecular FormulaC14H18NO5+
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C(O)CC[N+]1(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO5/c1-10-12(16)7-8-15(10,13(17)18)14(19)20-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3/p+1/t10-,12?,15?/m1/s1
InChIKeyWIVQBSPQQXRHCP-CKQAKLJMSA-O
XLogP1.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
(2R)-4-(furan-2-yl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57236250
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57038692
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57132632
benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
CID 88750413
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid (CID 54353737) is (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1C(O)CC[N+]1(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is WIVQBSPQQXRHCP-CKQAKLJMSA-O. The full InChI is InChI=1S/C14H17NO5/c1-10-12(16)7-8-15(10,13(17)18)14(19)20-9-11-5-3-2-4-6-11/h2-6,10,12,16H,7-9H2,1H3/p+1/t10-,12?,15?/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 54353737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).