benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate

C21H19N3O4S — CID 1282303

IUPACbenzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H19N3O4S/c25-20(28-13-15-6-2-1-3-7-15)19-10-5-11-23(19)21-22-18(14-29-21)16-8-4-9-17(12-16)24(26)27/h1-4,6-9,12,14,19H,5,10-11,13H2/t19-/m0/s1
InChIKeyVWJOFXYLRVHASM-IBGZPJMESA-N
MW409.47 g/mol
LogP4.43
Rot. Bonds6

About benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate (PubChem CID 1282303) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
PubChem CID1282303
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Namebenzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H19N3O4S/c25-20(28-13-15-6-2-1-3-7-15)19-10-5-11-23(19)21-22-18(14-29-21)16-8-4-9-17(12-16)24(26)27/h1-4,6-9,12,14,19H,5,10-11,13H2/t19-/m0/s1
InChIKeyVWJOFXYLRVHASM-IBGZPJMESA-N
XLogP4.43
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
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

benzyl (2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1038969
benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1283055
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 41132998
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 26240251
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447393
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 126004989

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate (CID 1282303) is benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is VWJOFXYLRVHASM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-20(28-13-15-6-2-1-3-7-15)19-10-5-11-23(19)21-22-18(14-29-21)16-8-4-9-17(12-16)24(26)27/h1-4,6-9,12,14,19H,5,10-11,13H2/t19-/m0/s1.
What are the key properties of benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 1282303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).