tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C16H22FN3O5 — CID 169207570

IUPACtert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)[C@H](CO)C1
InChIInChI=1S/C16H22FN3O5/c1-16(2,3)25-15(22)18-6-7-19(12(9-18)10-21)14-5-4-11(20(23)24)8-13(14)17/h4-5,8,12,21H,6-7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyMKQNDAMLFQJDBZ-LBPRGKRZSA-N
MW355.37 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 169207570) has the molecular formula C16H22FN3O5 and a molecular weight of 355.37 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID169207570
Molecular FormulaC16H22FN3O5
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Nametert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)[C@H](CO)C1
InChIInChI=1S/C16H22FN3O5/c1-16(2,3)25-15(22)18-6-7-19(12(9-18)10-21)14-5-4-11(20(23)24)8-13(14)17/h4-5,8,12,21H,6-7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyMKQNDAMLFQJDBZ-LBPRGKRZSA-N
XLogP2.15
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-6-methyl-4-nitrophenyl]piperazine-1-carboxylate
CID 167220330
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 175747986
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 142373351
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175884049
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 169207570) is tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)[C@H](CO)C1.
What is the InChIKey of tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is MKQNDAMLFQJDBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FN3O5/c1-16(2,3)25-15(22)18-6-7-19(12(9-18)10-21)14-5-4-11(20(23)24)8-13(14)17/h4-5,8,12,21H,6-7,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 169207570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).