phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate

C19H19N3O6 — CID 1241058

IUPACphenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C19H19N3O6/c1-12-7-8-13(22(26)27)9-16(12)20-18(24)17-10-14(23)11-21(17)19(25)28-15-5-3-2-4-6-15/h2-9,14,17,23H,10-11H2,1H3,(H,20,24)/t14-,17+/m1/s1
InChIKeyDTSSYYZRVIDJQE-PBHICJAKSA-N
MW385.38 g/mol
LogP2.48
Rot. Bonds4

About phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate

phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 1241058) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID1241058
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Namephenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C19H19N3O6/c1-12-7-8-13(22(26)27)9-16(12)20-18(24)17-10-14(23)11-21(17)19(25)28-15-5-3-2-4-6-15/h2-9,14,17,23H,10-11H2,1H3,(H,20,24)/t14-,17+/m1/s1
InChIKeyDTSSYYZRVIDJQE-PBHICJAKSA-N
XLogP2.48
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1120674
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 559843
phenyl (2S,4R)-4-hydroxy-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 691779
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682
(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 683631
(2S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 61143134
phenyl (2S,4S)-4-hydroxy-2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
CID 126010367
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
phenyl (2S,4R)-4-hydroxy-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126189043
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 1241058) is phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DTSSYYZRVIDJQE-PBHICJAKSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-12-7-8-13(22(26)27)9-16(12)20-18(24)17-10-14(23)11-21(17)19(25)28-15-5-3-2-4-6-15/h2-9,14,17,23H,10-11H2,1H3,(H,20,24)/t14-,17+/m1/s1.
What are the key properties of phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 1241058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).