(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

C13H14N6O4S — CID 57119996

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@@H](S)C[C@H]1c1nn[nH]n1
InChIInChI=1S/C13H14N6O4S/c20-13(23-7-8-1-3-9(4-2-8)19(21)22)18-6-10(24)5-11(18)12-14-16-17-15-12/h1-4,10-11,24H,5-7H2,(H,14,15,16,17)/t10-,11-/m0/s1
InChIKeyVAIFYTBAMPJDMH-QWRGUYRKSA-N
MW350.36 g/mol
LogP1.49
Rot. Bonds4

About (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 57119996) has the molecular formula C13H14N6O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID57119996
Molecular FormulaC13H14N6O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@@H](S)C[C@H]1c1nn[nH]n1
InChIInChI=1S/C13H14N6O4S/c20-13(23-7-8-1-3-9(4-2-8)19(21)22)18-6-10(24)5-11(18)12-14-16-17-15-12/h1-4,10-11,24H,5-7H2,(H,14,15,16,17)/t10-,11-/m0/s1
InChIKeyVAIFYTBAMPJDMH-QWRGUYRKSA-N
XLogP1.49
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(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
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(2H-tetrazol-5-yl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67867391
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(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 (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139800099

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (CID 57119996) is (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1C[C@@H](S)C[C@H]1c1nn[nH]n1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is VAIFYTBAMPJDMH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N6O4S/c20-13(23-7-8-1-3-9(4-2-8)19(21)22)18-6-10(24)5-11(18)12-14-16-17-15-12/h1-4,10-11,24H,5-7H2,(H,14,15,16,17)/t10-,11-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57119996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).