2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid

C22H31NO6 — CID 156633155

IUPAC2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
SMILESCC(C1CCCN1C(=O)OCc1ccccc1)C(C)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO6/c1-15(22(5,18(24)25)19(26)29-21(2,3)4)17-12-9-13-23(17)20(27)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17H,9,12-14H2,1-5H3,(H,24,25)
InChIKeySFWUQAYMWOJDPL-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.86
Rot. Bonds6

About 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid (PubChem CID 156633155) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
PubChem CID156633155
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
SMILESCC(C1CCCN1C(=O)OCc1ccccc1)C(C)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO6/c1-15(22(5,18(24)25)19(26)29-21(2,3)4)17-12-9-13-23(17)20(27)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17H,9,12-14H2,1-5H3,(H,24,25)
InChIKeySFWUQAYMWOJDPL-UHFFFAOYSA-N
XLogP3.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid?
The IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid (CID 156633155) is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid is CC(C1CCCN1C(=O)OCc1ccccc1)C(C)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid?
The InChIKey is SFWUQAYMWOJDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-15(22(5,18(24)25)19(26)29-21(2,3)4)17-12-9-13-23(17)20(27)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17H,9,12-14H2,1-5H3,(H,24,25).
What are the key properties of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid?
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid has a molecular weight of 405.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid is sourced from PubChem (CID 156633155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).