2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid

C19H27N3O9S — CID 175498210

IUPAC2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid
SMILESCOC(=O)CC1(C(C)(C)C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(CO)CN1C(=O)O
InChIInChI=1S/C19H27N3O9S/c1-18(2,3)19(9-16(24)31-4)12-21(13(11-23)10-20(19)17(25)26)32(29,30)15-8-6-5-7-14(15)22(27)28/h5-8,13,23H,9-12H2,1-4H3,(H,25,26)
InChIKeyIEWJJUOKPGPGKC-UHFFFAOYSA-N
MW473.50 g/mol
LogP1.29
Rot. Bonds6

About 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid

2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid (PubChem CID 175498210) has the molecular formula C19H27N3O9S and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid
PubChem CID175498210
Molecular FormulaC19H27N3O9S
Molecular Weight473.50 g/mol
Exact Mass473.15
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid
SMILESCOC(=O)CC1(C(C)(C)C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(CO)CN1C(=O)O
InChIInChI=1S/C19H27N3O9S/c1-18(2,3)19(9-16(24)31-4)12-21(13(11-23)10-20(19)17(25)26)32(29,30)15-8-6-5-7-14(15)22(27)28/h5-8,13,23H,9-12H2,1-4H3,(H,25,26)
InChIKeyIEWJJUOKPGPGKC-UHFFFAOYSA-N
XLogP1.29
TPSA167.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.29
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'}

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Related Compounds

methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
CID 170562996
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845
3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
CID 177419230
methyl 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-nitrophenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 71723228
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate
CID 24809149
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 90004518

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid (CID 175498210) is 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid is COC(=O)CC1(C(C)(C)C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C(CO)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid?
The InChIKey is IEWJJUOKPGPGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O9S/c1-18(2,3)19(9-16(24)31-4)12-21(13(11-23)10-20(19)17(25)26)32(29,30)15-8-6-5-7-14(15)22(27)28/h5-8,13,23H,9-12H2,1-4H3,(H,25,26).
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid?
2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175498210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).