(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid

C27H32N2O6 — CID 67304720

IUPAC(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@H](OC(=O)N2CCCC2)CN(Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C27H32N2O6/c1-27(25(31)32)16-22(35-26(33)28-14-8-9-15-28)18-29(17-20-10-4-2-5-11-20)23(27)24(30)34-19-21-12-6-3-7-13-21/h2-7,10-13,22-23H,8-9,14-19H2,1H3,(H,31,32)/t22-,23+,27-/m0/s1
InChIKeyIIYMQPGNUQGRDQ-OBTVHEKISA-N
MW480.56 g/mol
LogP3.70
Rot. Bonds7

About (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid

(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid (PubChem CID 67304720) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid
PubChem CID67304720
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@H](OC(=O)N2CCCC2)CN(Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C27H32N2O6/c1-27(25(31)32)16-22(35-26(33)28-14-8-9-15-28)18-29(17-20-10-4-2-5-11-20)23(27)24(30)34-19-21-12-6-3-7-13-21/h2-7,10-13,22-23H,8-9,14-19H2,1H3,(H,31,32)/t22-,23+,27-/m0/s1
InChIKeyIIYMQPGNUQGRDQ-OBTVHEKISA-N
XLogP3.70
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid (CID 67304720) is (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid is C[C@]1(C(=O)O)C[C@H](OC(=O)N2CCCC2)CN(Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid?
The InChIKey is IIYMQPGNUQGRDQ-OBTVHEKISA-N. The full InChI is InChI=1S/C27H32N2O6/c1-27(25(31)32)16-22(35-26(33)28-14-8-9-15-28)18-29(17-20-10-4-2-5-11-20)23(27)24(30)34-19-21-12-6-3-7-13-21/h2-7,10-13,22-23H,8-9,14-19H2,1H3,(H,31,32)/t22-,23+,27-/m0/s1.
What are the key properties of (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid?
(2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-1-benzyl-3-methyl-2-phenylmethoxycarbonyl-5-(pyrrolidine-1-carbonyloxy)piperidine-3-carboxylic acid is sourced from PubChem (CID 67304720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).