tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

C18H32N2O3 — CID 90729926

IUPACtert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1CC(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-7-8-9-10-11-19(6)16(21)15-12-14(2)13-20(15)17(22)23-18(3,4)5/h7,14-15H,1,8-13H2,2-6H3
InChIKeyXDZNBQWCQQEPGB-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 90729926) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID90729926
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC=CCCCCN(C)C(=O)C1CC(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-7-8-9-10-11-19(6)16(21)15-12-14(2)13-20(15)17(22)23-18(3,4)5/h7,14-15H,1,8-13H2,2-6H3
InChIKeyXDZNBQWCQQEPGB-UHFFFAOYSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 164674605
tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
CID 15297969
tert-butyl (3R)-3-ethenyl-2-[(5R)-2-ethenyl-5-ethylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 58134992
tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate
CID 58135006
tert-butyl (2S)-2-[[(1R,2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118457427
tert-butyl (2R)-2-[(5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
CID 118680067
tert-butyl (2S)-2-(but-3-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 121448505
Tert-butyl 2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]-3-methylpyrrolidine-1-carboxylate
CID 123442539
tert-butyl (2R)-2-[(2S,5S)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
CID 123567507
Tert-butyl 2-[(1-cyanocyclopropyl)carbamoyl]-4-ethenylpyrrolidine-1-carboxylate
CID 123986280
tert-butyl N-[(E,4S)-8-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 137509518
tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 139497852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 90729926) is tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is C=CCCCCN(C)C(=O)C1CC(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is XDZNBQWCQQEPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-7-8-9-10-11-19(6)16(21)15-12-14(2)13-20(15)17(22)23-18(3,4)5/h7,14-15H,1,8-13H2,2-6H3.
What are the key properties of tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90729926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).