(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate

C18H22N6O4S — CID 56983846

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@@H](S)C[C@H]1N1CC[C@H](n2cncn2)C1
InChIInChI=1S/C18H22N6O4S/c25-18(28-10-13-1-3-14(4-2-13)24(26)27)22-9-16(29)7-17(22)21-6-5-15(8-21)23-12-19-11-20-23/h1-4,11-12,15-17,29H,5-10H2/t15-,16-,17-/m0/s1
InChIKeyZTYDPUWRJVCNIS-ULQDDVLXSA-N
MW418.48 g/mol
LogP2.10
Rot. Bonds5

About (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 56983846) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID56983846
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@@H](S)C[C@H]1N1CC[C@H](n2cncn2)C1
InChIInChI=1S/C18H22N6O4S/c25-18(28-10-13-1-3-14(4-2-13)24(26)27)22-9-16(29)7-17(22)21-6-5-15(8-21)23-12-19-11-20-23/h1-4,11-12,15-17,29H,5-10H2/t15-,16-,17-/m0/s1
InChIKeyZTYDPUWRJVCNIS-ULQDDVLXSA-N
XLogP2.10
TPSA106.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139695084
(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
CID 19884145
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 57119996
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 56983846) is (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@@H](S)C[C@H]1N1CC[C@H](n2cncn2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZTYDPUWRJVCNIS-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H22N6O4S/c25-18(28-10-13-1-3-14(4-2-13)24(26)27)22-9-16(29)7-17(22)21-6-5-15(8-21)23-12-19-11-20-23/h1-4,11-12,15-17,29H,5-10H2/t15-,16-,17-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56983846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).