tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate

C18H21ClN2O2 — CID 87322940

IUPACtert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(-c2cccnc2Cl)cc1
InChIInChI=1S/C18H21ClN2O2/c1-12(21-17(22)23-18(2,3)4)13-7-9-14(10-8-13)15-6-5-11-20-16(15)19/h5-12H,1-4H3,(H,21,22)
InChIKeyQTCSTXGYKTYSIY-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate

tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate (PubChem CID 87322940) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate
PubChem CID87322940
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nametert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(-c2cccnc2Cl)cc1
InChIInChI=1S/C18H21ClN2O2/c1-12(21-17(22)23-18(2,3)4)13-7-9-14(10-8-13)15-6-5-11-20-16(15)19/h5-12H,1-4H3,(H,21,22)
InChIKeyQTCSTXGYKTYSIY-UHFFFAOYSA-N
XLogP4.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate (CID 87322940) is tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(-c2cccnc2Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate?
The InChIKey is QTCSTXGYKTYSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-12(21-17(22)23-18(2,3)4)13-7-9-14(10-8-13)15-6-5-11-20-16(15)19/h5-12H,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate has a molecular weight of 332.83 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-chloro-3-pyridinyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 87322940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).