benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C25H29N3O6S — CID 70051616

IUPACbenzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N3O6S/c29-23(17-35-20-12-10-19(11-13-20)28(32)33)21-8-4-14-26(21)24(30)22-9-5-15-27(22)25(31)34-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-23,29H,4-5,8-9,14-17H2/t21-,22+,23?/m0/s1
InChIKeyUQVSOJMWJHOMIJ-ZVTBYLAHSA-N
MW499.59 g/mol
LogP3.84
Rot. Bonds8

About benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70051616) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID70051616
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Namebenzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N3O6S/c29-23(17-35-20-12-10-19(11-13-20)28(32)33)21-8-4-14-26(21)24(30)22-9-5-15-27(22)25(31)34-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-23,29H,4-5,8-9,14-17H2/t21-,22+,23?/m0/s1
InChIKeyUQVSOJMWJHOMIJ-ZVTBYLAHSA-N
XLogP3.84
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 70050759
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
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CID 57257843
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CID 22853357
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CID 667614
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 91552658
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl 2-benzoylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70051616) is benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is UQVSOJMWJHOMIJ-ZVTBYLAHSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-23(17-35-20-12-10-19(11-13-20)28(32)33)21-8-4-14-26(21)24(30)22-9-5-15-27(22)25(31)34-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-23,29H,4-5,8-9,14-17H2/t21-,22+,23?/m0/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70051616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).