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

C15H21ClIN3O2 — CID 66936969

IUPACtert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(I)c(Cl)cn2)CC1
InChIInChI=1S/C15H21ClIN3O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)19-13-8-12(17)11(16)9-18-13/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyWVDAIQRWMQQRPG-UHFFFAOYSA-N
MW437.71 g/mol
LogP4.15
Rot. Bonds2

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

tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 66936969) has the molecular formula C15H21ClIN3O2 and a molecular weight of 437.71 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID66936969
Molecular FormulaC15H21ClIN3O2
Molecular Weight437.71 g/mol
Exact Mass437.04
IUPAC Nametert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(I)c(Cl)cn2)CC1
InChIInChI=1S/C15H21ClIN3O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)19-13-8-12(17)11(16)9-18-13/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyWVDAIQRWMQQRPG-UHFFFAOYSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
4-[(5-chloro-4-iodo-2-pyridinyl)amino]cyclohexan-1-ol
CID 66937023
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate (CID 66936969) is tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(I)c(Cl)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is WVDAIQRWMQQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClIN3O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)19-13-8-12(17)11(16)9-18-13/h8-10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 437.71 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 66936969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).