(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C18H23NO5 — CID 68861934

IUPAC(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)[C@H]1N(C(=O)OCc2ccccc2)CC(=O)C1(C)C(=O)O
InChIInChI=1S/C18H23NO5/c1-17(2,3)14-18(4,15(21)22)13(20)10-19(14)16(23)24-11-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3,(H,21,22)/t14-,18?/m1/s1
InChIKeyCVLMICFFJMKXLN-IKJXHCRLSA-N
MW333.38 g/mol
LogP2.71
Rot. Bonds3

About (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 68861934) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID68861934
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)[C@H]1N(C(=O)OCc2ccccc2)CC(=O)C1(C)C(=O)O
InChIInChI=1S/C18H23NO5/c1-17(2,3)14-18(4,15(21)22)13(20)10-19(14)16(23)24-11-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3,(H,21,22)/t14-,18?/m1/s1
InChIKeyCVLMICFFJMKXLN-IKJXHCRLSA-N
XLogP2.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-benzyl-2-tert-butyl-4-oxoimidazolidine-1-carboxylate
CID 563936
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 67006746
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 68861934) is (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CC(C)(C)[C@H]1N(C(=O)OCc2ccccc2)CC(=O)C1(C)C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is CVLMICFFJMKXLN-IKJXHCRLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2,3)14-18(4,15(21)22)13(20)10-19(14)16(23)24-11-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3,(H,21,22)/t14-,18?/m1/s1.
What are the key properties of (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68861934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).