2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid

C12H21N3O4 — CID 79801781

IUPAC2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NC1CCC(=O)N(C)C1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-4-12(2,10(17)18)14-11(19)13-8-5-6-9(16)15(3)7-8/h8H,4-7H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyBIYLZXDQVCAXDI-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.16
Rot. Bonds4

About 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid

2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 79801781) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID79801781
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NC1CCC(=O)N(C)C1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-4-12(2,10(17)18)14-11(19)13-8-5-6-9(16)15(3)7-8/h8H,4-7H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyBIYLZXDQVCAXDI-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 115693464
(2R)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 103928096
(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 64668639
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 64670249
3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
CID 65224311
2-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 64669836
2-methyl-5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 104686741
1-[(3S)-1-methyl-6-oxopiperidin-3-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
CID 124852141
2-(ethylamino)-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 64669408
(2S)-2-hydroxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 114007572
2-hydroxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 114007571
3-cyclopropyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 82003067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid (CID 79801781) is 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid is CCC(C)(NC(=O)NC1CCC(=O)N(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is BIYLZXDQVCAXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-12(2,10(17)18)14-11(19)13-8-5-6-9(16)15(3)7-8/h8H,4-7H2,1-3H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79801781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).