tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate

C16H22ClN3O4 — CID 130431417

IUPACtert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)19-9-7-11(8-10-19)18-13-6-4-5-12(17)14(13)20(22)23/h4-6,11,18H,7-10H2,1-3H3
InChIKeySJDYRXYDTASEQC-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 130431417) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
PubChem CID130431417
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)19-9-7-11(8-10-19)18-13-6-4-5-12(17)14(13)20(22)23/h4-6,11,18H,7-10H2,1-3H3
InChIKeySJDYRXYDTASEQC-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 143429988
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate (CID 130431417) is tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is SJDYRXYDTASEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)19-9-7-11(8-10-19)18-13-6-4-5-12(17)14(13)20(22)23/h4-6,11,18H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 130431417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).