(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid

C17H26N3O3+ — CID 68756337

IUPAC(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1C[N+](C(=O)O)(C(C)(C)C)CCN1C(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13-12-20(16(22)23,17(2,3)4)11-10-19(13)15(21)18-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H-,18,21,22,23)/p+1/t13-,20?/m0/s1
InChIKeyFSHDAJVCNBXPAF-SZQRVLIRSA-O
MW320.41 g/mol
LogP3.22
Rot. Bonds1

About (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid (PubChem CID 68756337) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid
PubChem CID68756337
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1C[N+](C(=O)O)(C(C)(C)C)CCN1C(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13-12-20(16(22)23,17(2,3)4)11-10-19(13)15(21)18-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H-,18,21,22,23)/p+1/t13-,20?/m0/s1
InChIKeyFSHDAJVCNBXPAF-SZQRVLIRSA-O
XLogP3.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-phenylmorpholine-4-carboxamide
CID 47166676
(3R)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887206
(3S)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887208
2-(aminomethyl)-3-methyl-N-phenylpyrrolidine-1-carboxamide
CID 102783638
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514
(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide
CID 97299719
3-ethyl-2-methyl-N-phenylthiomorpholine-4-carboxamide
CID 12517890
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
1-methyl-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17462643
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid (CID 68756337) is (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid is C[C@H]1C[N+](C(=O)O)(C(C)(C)C)CCN1C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid?
The InChIKey is FSHDAJVCNBXPAF-SZQRVLIRSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-13-12-20(16(22)23,17(2,3)4)11-10-19(13)15(21)18-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H-,18,21,22,23)/p+1/t13-,20?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68756337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).