tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate

C16H22ClN3O4 — CID 100611829

IUPACtert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)18-12-6-8-19(9-7-12)14-10-11(17)4-5-13(14)20(22)23/h4-5,10,12H,6-9H2,1-3H3,(H,18,21)
InChIKeyGWDCAVWQODKTJK-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate (PubChem CID 100611829) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
PubChem CID100611829
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)18-12-6-8-19(9-7-12)14-10-11(17)4-5-13(14)20(22)23/h4-5,10,12H,6-9H2,1-3H3,(H,18,21)
InChIKeyGWDCAVWQODKTJK-UHFFFAOYSA-N
XLogP3.74
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate (CID 100611829) is tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate?
The InChIKey is GWDCAVWQODKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)18-12-6-8-19(9-7-12)14-10-11(17)4-5-13(14)20(22)23/h4-5,10,12H,6-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate has a molecular weight of 355.82 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 100611829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).