tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate

C30H36N4O6S — CID 59084326

IUPACtert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2cc(CN([C@H]3CCN(C(=O)OC(C)(C)C)C3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccn2)cc(C)c1C
InChIInChI=1S/C30H36N4O6S/c1-20-15-24(16-21(2)22(20)3)26-17-23(11-13-31-26)18-33(25-12-14-32(19-25)29(35)40-30(4,5)6)41(38,39)28-10-8-7-9-27(28)34(36)37/h7-11,13,15-17,25H,12,14,18-19H2,1-6H3/t25-/m0/s1
InChIKeyWQXJACGFZKCZKE-VWLOTQADSA-N
MW580.71 g/mol
LogP5.78
Rot. Bonds7

About tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59084326) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
PubChem CID59084326
Molecular FormulaC30H36N4O6S
Molecular Weight580.71 g/mol
Exact Mass580.24
IUPAC Nametert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2cc(CN([C@H]3CCN(C(=O)OC(C)(C)C)C3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccn2)cc(C)c1C
InChIInChI=1S/C30H36N4O6S/c1-20-15-24(16-21(2)22(20)3)26-17-23(11-13-31-26)18-33(25-12-14-32(19-25)29(35)40-30(4,5)6)41(38,39)28-10-8-7-9-27(28)34(36)37/h7-11,13,15-17,25H,12,14,18-19H2,1-6H3/t25-/m0/s1
InChIKeyWQXJACGFZKCZKE-VWLOTQADSA-N
XLogP5.78
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.78
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

tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363
tert-butyl 4-[2-methoxy-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557834
tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
CID 58603931
tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate
CID 144582887
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 58603946
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate (CID 59084326) is tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate is Cc1cc(-c2cc(CN([C@H]3CCN(C(=O)OC(C)(C)C)C3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccn2)cc(C)c1C.
What is the InChIKey of tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WQXJACGFZKCZKE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-20-15-24(16-21(2)22(20)3)26-17-23(11-13-31-26)18-33(25-12-14-32(19-25)29(35)40-30(4,5)6)41(38,39)28-10-8-7-9-27(28)34(36)37/h7-11,13,15-17,25H,12,14,18-19H2,1-6H3/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59084326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).