tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate

C16H22N4O4S — CID 101237960

IUPACtert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=S)Nc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C16H22N4O4S/c1-16(2,3)24-15(21)19-8-4-5-13(19)14(25)18-12-9-10(20(22)23)6-7-11(12)17/h6-7,9,13H,4-5,8,17H2,1-3H3,(H,18,25)/t13-/m0/s1
InChIKeyXPLOYVCYJGOEJK-ZDUSSCGKSA-N
MW366.44 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate (PubChem CID 101237960) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate
PubChem CID101237960
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Nametert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=S)Nc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C16H22N4O4S/c1-16(2,3)24-15(21)19-8-4-5-13(19)14(25)18-12-9-10(20(22)23)6-7-11(12)17/h6-7,9,13H,4-5,8,17H2,1-3H3,(H,18,25)/t13-/m0/s1
InChIKeyXPLOYVCYJGOEJK-ZDUSSCGKSA-N
XLogP3.32
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
CID 54446862
tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
CID 55944175
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76708767
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
CID 175418530
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate (CID 101237960) is tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=S)Nc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate?
The InChIKey is XPLOYVCYJGOEJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-16(2,3)24-15(21)19-8-4-5-13(19)14(25)18-12-9-10(20(22)23)6-7-11(12)17/h6-7,9,13H,4-5,8,17H2,1-3H3,(H,18,25)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101237960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).