benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate

C31H31N3O6 — CID 54082754

IUPACbenzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H31N3O6/c35-28(33-18-8-16-26(33)30(37)39-20-22-10-3-1-4-11-22)24-14-7-15-25(32-24)29(36)34-19-9-17-27(34)31(38)40-21-23-12-5-2-6-13-23/h1-7,10-15,26-27H,8-9,16-21H2/t26-,27-/m1/s1
InChIKeyMOGSWZTZYXPYFB-KAYWLYCHSA-N
MW541.60 g/mol
LogP3.78
Rot. Bonds8

About benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 54082754) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID54082754
Molecular FormulaC31H31N3O6
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Namebenzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H31N3O6/c35-28(33-18-8-16-26(33)30(37)39-20-22-10-3-1-4-11-22)24-14-7-15-25(32-24)29(36)34-19-9-17-27(34)31(38)40-21-23-12-5-2-6-13-23/h1-7,10-15,26-27H,8-9,16-21H2/t26-,27-/m1/s1
InChIKeyMOGSWZTZYXPYFB-KAYWLYCHSA-N
XLogP3.78
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95233599
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95233594
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate (CID 54082754) is benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is MOGSWZTZYXPYFB-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H31N3O6/c35-28(33-18-8-16-26(33)30(37)39-20-22-10-3-1-4-11-22)24-14-7-15-25(32-24)29(36)34-19-9-17-27(34)31(38)40-21-23-12-5-2-6-13-23/h1-7,10-15,26-27H,8-9,16-21H2/t26-,27-/m1/s1.
What are the key properties of benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54082754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).