4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

C16H28N2O5 — CID 156692339

IUPAC4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)23-14(22)17(6)11(9-12(19)20)13(21)18-8-7-16(4,5)10-18/h11H,7-10H2,1-6H3,(H,19,20)
InChIKeySMBDYOSRBLTMFK-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds4

About 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 156692339) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
PubChem CID156692339
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)23-14(22)17(6)11(9-12(19)20)13(21)18-8-7-16(4,5)10-18/h11H,7-10H2,1-6H3,(H,19,20)
InChIKeySMBDYOSRBLTMFK-UHFFFAOYSA-N
XLogP1.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 156692181
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
CID 156692162
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111737996
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
1-(3,3-dimethylpyrrolidin-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 104937026

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 156692339) is 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is CN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)N1CCC(C)(C)C1.
What is the InChIKey of 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is SMBDYOSRBLTMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)23-14(22)17(6)11(9-12(19)20)13(21)18-8-7-16(4,5)10-18/h11H,7-10H2,1-6H3,(H,19,20).
What are the key properties of 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 156692339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).