tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate

C15H21ClIN3O3 — CID 172626872

IUPACtert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(Cl)ncc2I)C[C@H]1O
InChIInChI=1S/C15H21ClIN3O3/c1-15(2,3)23-14(22)19-10-4-5-20(8-12(10)21)11-6-13(16)18-7-9(11)17/h6-7,10,12,21H,4-5,8H2,1-3H3,(H,19,22)/t10-,12-/m1/s1
InChIKeyHRROFZKBBHHMDY-ZYHUDNBSSA-N
MW453.71 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate

tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 172626872) has the molecular formula C15H21ClIN3O3 and a molecular weight of 453.71 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
PubChem CID172626872
Molecular FormulaC15H21ClIN3O3
Molecular Weight453.71 g/mol
Exact Mass453.03
IUPAC Nametert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(Cl)ncc2I)C[C@H]1O
InChIInChI=1S/C15H21ClIN3O3/c1-15(2,3)23-14(22)19-10-4-5-20(8-12(10)21)11-6-13(16)18-7-9(11)17/h6-7,10,12,21H,4-5,8H2,1-3H3,(H,19,22)/t10-,12-/m1/s1
InChIKeyHRROFZKBBHHMDY-ZYHUDNBSSA-N
XLogP2.80
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220
tert-butyl N-[(3R,4S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626334
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626714
2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol
CID 167426940
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate (CID 172626872) is tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(Cl)ncc2I)C[C@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate?
The InChIKey is HRROFZKBBHHMDY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H21ClIN3O3/c1-15(2,3)23-14(22)19-10-4-5-20(8-12(10)21)11-6-13(16)18-7-9(11)17/h6-7,10,12,21H,4-5,8H2,1-3H3,(H,19,22)/t10-,12-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 453.71 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 172626872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).