2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid

C24H34N2O7 — CID 70043392

IUPAC2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(OC1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C24H34N2O7/c1-24(2,3)20(22(29)30)33-18-9-11-25(12-10-18)21(28)19-13-17(27)14-26(19)23(31)32-15-16-7-5-4-6-8-16/h4-8,17-20,27H,9-15H2,1-3H3,(H,29,30)/t17-,19+,20?/m1/s1
InChIKeyPMMUSKOBLNORKW-MVGXFMOLSA-N
MW462.54 g/mol
LogP2.27
Rot. Bonds6

About 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid

2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid (PubChem CID 70043392) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
PubChem CID70043392
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(OC1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C24H34N2O7/c1-24(2,3)20(22(29)30)33-18-9-11-25(12-10-18)21(28)19-13-17(27)14-26(19)23(31)32-15-16-7-5-4-6-8-16/h4-8,17-20,27H,9-15H2,1-3H3,(H,29,30)/t17-,19+,20?/m1/s1
InChIKeyPMMUSKOBLNORKW-MVGXFMOLSA-N
XLogP2.27
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid (CID 70043392) is 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid is CC(C)(C)C(OC1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The InChIKey is PMMUSKOBLNORKW-MVGXFMOLSA-N. The full InChI is InChI=1S/C24H34N2O7/c1-24(2,3)20(22(29)30)33-18-9-11-25(12-10-18)21(28)19-13-17(27)14-26(19)23(31)32-15-16-7-5-4-6-8-16/h4-8,17-20,27H,9-15H2,1-3H3,(H,29,30)/t17-,19+,20?/m1/s1.
What are the key properties of 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid has a molecular weight of 462.54 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70043392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).