tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate

C17H23N3O6 — CID 86635655

IUPACtert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-8-4-5-12(10-19)25-14-7-6-11(15(18)21)9-13(14)20(23)24/h6-7,9,12H,4-5,8,10H2,1-3H3,(H2,18,21)/t12-/m0/s1
InChIKeyCDROHWAXBSSPOO-LBPRGKRZSA-N
MW365.39 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate

tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate (PubChem CID 86635655) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
PubChem CID86635655
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nametert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-8-4-5-12(10-19)25-14-7-6-11(15(18)21)9-13(14)20(23)24/h6-7,9,12H,4-5,8,10H2,1-3H3,(H2,18,21)/t12-/m0/s1
InChIKeyCDROHWAXBSSPOO-LBPRGKRZSA-N
XLogP2.47
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.47
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 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
3-nitro-4-(3-oxocyclopentyl)oxybenzamide
CID 79643110
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 140760830
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate (CID 86635655) is tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate?
The InChIKey is CDROHWAXBSSPOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-8-4-5-12(10-19)25-14-7-6-11(15(18)21)9-13(14)20(23)24/h6-7,9,12H,4-5,8,10H2,1-3H3,(H2,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate?
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86635655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).