methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C16H28N2O3 — CID 59540271

IUPACmethyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1/C=C/C(C)C)C(C)C
InChIInChI=1S/C16H28N2O3/c1-11(2)8-9-13-7-6-10-18(13)15(19)14(12(3)4)17-16(20)21-5/h8-9,11-14H,6-7,10H2,1-5H3,(H,17,20)/b9-8+
InChIKeyQLZZUSMOOSXLHF-CMDGGOBGSA-N
MW296.41 g/mol
LogP2.57
Rot. Bonds5

About methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 59540271) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID59540271
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namemethyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1/C=C/C(C)C)C(C)C
InChIInChI=1S/C16H28N2O3/c1-11(2)8-9-13-7-6-10-18(13)15(19)14(12(3)4)17-16(20)21-5/h8-9,11-14H,6-7,10H2,1-5H3,(H,17,20)/b9-8+
InChIKeyQLZZUSMOOSXLHF-CMDGGOBGSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 59540271) is methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1/C=C/C(C)C)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is QLZZUSMOOSXLHF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11(2)8-9-13-7-6-10-18(13)15(19)14(12(3)4)17-16(20)21-5/h8-9,11-14H,6-7,10H2,1-5H3,(H,17,20)/b9-8+.
What are the key properties of methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 296.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59540271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).