tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate

C16H22ClN3O3 — CID 166590506

IUPACtert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2cc(Cl)ncc2C=O)C1
InChIInChI=1S/C16H22ClN3O3/c1-16(2,3)23-15(22)20-6-4-5-12(9-20)19-13-7-14(17)18-8-11(13)10-21/h7-8,10,12H,4-6,9H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyMNUWMBKUNZNZTL-LBPRGKRZSA-N
MW339.82 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 166590506) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID166590506
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Nametert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2cc(Cl)ncc2C=O)C1
InChIInChI=1S/C16H22ClN3O3/c1-16(2,3)23-15(22)20-6-4-5-12(9-20)19-13-7-14(17)18-8-11(13)10-21/h7-8,10,12H,4-6,9H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyMNUWMBKUNZNZTL-LBPRGKRZSA-N
XLogP3.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-[(3-amino-6-chloro-1,5-naphthyridin-4-yl)amino]piperidine-1-carboxylate
CID 118101718
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate (CID 166590506) is tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2cc(Cl)ncc2C=O)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is MNUWMBKUNZNZTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-16(2,3)23-15(22)20-6-4-5-12(9-20)19-13-7-14(17)18-8-11(13)10-21/h7-8,10,12H,4-6,9H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 166590506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).