tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate

C18H27N3O5 — CID 134248212

IUPACtert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(23)20-8-4-5-14(11-20)10-19-15-9-13(12-22)6-7-16(15)21(24)25/h6-7,9,14,19,22H,4-5,8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyZHKIWROTSNVLDZ-CQSZACIVSA-N
MW365.43 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate (PubChem CID 134248212) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
PubChem CID134248212
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(23)20-8-4-5-14(11-20)10-19-15-9-13(12-22)6-7-16(15)21(24)25/h6-7,9,14,19,22H,4-5,8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyZHKIWROTSNVLDZ-CQSZACIVSA-N
XLogP3.15
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate (CID 134248212) is tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNc2cc(CO)ccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
The InChIKey is ZHKIWROTSNVLDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(23)20-8-4-5-14(11-20)10-19-15-9-13(12-22)6-7-16(15)21(24)25/h6-7,9,14,19,22H,4-5,8,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).