tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate

C16H22ClNO3 — CID 166524921

IUPACtert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)nc1CC[C@H]1C[C@H]1CO
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)12-5-7-14(17)18-13(12)6-4-10-8-11(10)9-19/h5,7,10-11,19H,4,6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyUJXAGRMOSXJAEE-QWRGUYRKSA-N
MW311.81 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate

tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate (PubChem CID 166524921) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate
PubChem CID166524921
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)nc1CC[C@H]1C[C@H]1CO
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)12-5-7-14(17)18-13(12)6-4-10-8-11(10)9-19/h5,7,10-11,19H,4,6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyUJXAGRMOSXJAEE-QWRGUYRKSA-N
XLogP3.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate (CID 166524921) is tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(Cl)nc1CC[C@H]1C[C@H]1CO.
What is the InChIKey of tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate?
The InChIKey is UJXAGRMOSXJAEE-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)12-5-7-14(17)18-13(12)6-4-10-8-11(10)9-19/h5,7,10-11,19H,4,6,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate?
tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 166524921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).