2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate

C20H32N2O6 — CID 69042452

IUPAC2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)CC(C)C)C1=O
InChIInChI=1S/C20H32N2O6/c1-9-10-20(22-17(26)28-18(4,5)6)14(23)13(21-16(20)25)15(24)27-19(7,8)11-12(2)3/h9,12-13H,1,10-11H2,2-8H3,(H,21,25)(H,22,26)/t13-,20+/m1/s1
InChIKeyNSSCAADMDDXPJN-XCLFUZPHSA-N
MW396.48 g/mol
LogP2.26
Rot. Bonds7

About 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate

2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 69042452) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID69042452
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Name2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)CC(C)C)C1=O
InChIInChI=1S/C20H32N2O6/c1-9-10-20(22-17(26)28-18(4,5)6)14(23)13(21-16(20)25)15(24)27-19(7,8)11-12(2)3/h9,12-13H,1,10-11H2,2-8H3,(H,21,25)(H,22,26)/t13-,20+/m1/s1
InChIKeyNSSCAADMDDXPJN-XCLFUZPHSA-N
XLogP2.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-yl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 23655842
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 59288089
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[(1S,2R)-2-[(2R)-1-hydroxypropan-2-yl]-1-prop-2-enylcyclopentyl]carbamate
CID 10956996
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylcyclopentane-1-carboxylic acid
CID 67113604
tert-butyl (5R)-3-(3-methylbut-2-enyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-5-propan-2-ylpyrrolidine-1-carboxylate
CID 102027122
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
tert-butyl N-(4-amino-4-prop-2-enylcyclohexyl)carbamate
CID 172506424
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)cyclobutane-1-carboxylate
CID 119054900
tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate
CID 58730359
tert-butyl N-[2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)ethyl]carbamate
CID 168996714

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate (CID 69042452) is 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate is C=CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)CC(C)C)C1=O.
What is the InChIKey of 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is NSSCAADMDDXPJN-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-9-10-20(22-17(26)28-18(4,5)6)14(23)13(21-16(20)25)15(24)27-19(7,8)11-12(2)3/h9,12-13H,1,10-11H2,2-8H3,(H,21,25)(H,22,26)/t13-,20+/m1/s1.
What are the key properties of 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate?
2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-yl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5-dioxo-4-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69042452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).