methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C17H26BrN3O3 — CID 123238300

IUPACmethyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC/C1=C1/CCC(C)C(Br)=N1)C(C)C
InChIInChI=1S/C17H26BrN3O3/c1-10(2)14(20-17(23)24-4)16(22)21-9-5-6-13(21)12-8-7-11(3)15(18)19-12/h10-11,14H,5-9H2,1-4H3,(H,20,23)/b13-12+
InChIKeyLABULKXPLFSNBR-OUKQBFOZSA-N
MW400.32 g/mol
LogP3.42
Rot. Bonds3

About methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123238300) has the molecular formula C17H26BrN3O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123238300
Molecular FormulaC17H26BrN3O3
Molecular Weight400.32 g/mol
Exact Mass399.12
IUPAC Namemethyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC/C1=C1/CCC(C)C(Br)=N1)C(C)C
InChIInChI=1S/C17H26BrN3O3/c1-10(2)14(20-17(23)24-4)16(22)21-9-5-6-13(21)12-8-7-11(3)15(18)19-12/h10-11,14H,5-9H2,1-4H3,(H,20,23)/b13-12+
InChIKeyLABULKXPLFSNBR-OUKQBFOZSA-N
XLogP3.42
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123238300) is methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC/C1=C1/CCC(C)C(Br)=N1)C(C)C.
What is the InChIKey of methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LABULKXPLFSNBR-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H26BrN3O3/c1-10(2)14(20-17(23)24-4)16(22)21-9-5-6-13(21)12-8-7-11(3)15(18)19-12/h10-11,14H,5-9H2,1-4H3,(H,20,23)/b13-12+.
What are the key properties of methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 400.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2E)-2-(6-bromo-5-methyl-4,5-dihydro-3H-pyridin-2-ylidene)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123238300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).