tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate

C20H22N2O3 — CID 154644634

IUPACtert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate
SMILESCc1cccnc1C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-6-5-13-21-18(14)17(23)12-9-15-7-10-16(11-8-15)22-19(24)25-20(2,3)4/h5-13H,1-4H3,(H,22,24)/b12-9+
InChIKeyYCTMFLRHFKIRBG-FMIVXFBMSA-N
MW338.41 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate

tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate (PubChem CID 154644634) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate
PubChem CID154644634
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate
SMILESCc1cccnc1C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-6-5-13-21-18(14)17(23)12-9-15-7-10-16(11-8-15)22-19(24)25-20(2,3)4/h5-13H,1-4H3,(H,22,24)/b12-9+
InChIKeyYCTMFLRHFKIRBG-FMIVXFBMSA-N
XLogP4.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate (CID 154644634) is tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate is Cc1cccnc1C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate?
The InChIKey is YCTMFLRHFKIRBG-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-6-5-13-21-18(14)17(23)12-9-15-7-10-16(11-8-15)22-19(24)25-20(2,3)4/h5-13H,1-4H3,(H,22,24)/b12-9+.
What are the key properties of tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate?
tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 154644634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).