(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid

C17H32N2O3 — CID 164638958

IUPAC(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid
SMILESCC(C)N(C)CC1CCN(C(=O)[C@@H](C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C17H32N2O3/c1-12(2)18(6)11-13-7-9-19(10-8-13)15(20)14(16(21)22)17(3,4)5/h12-14H,7-11H2,1-6H3,(H,21,22)/t14-/m0/s1
InChIKeyBSBXBYVKXWNGSB-AWEZNQCLSA-N
MW312.45 g/mol
LogP2.31
Rot. Bonds5

About (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid

(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid (PubChem CID 164638958) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid
PubChem CID164638958
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid
SMILESCC(C)N(C)CC1CCN(C(=O)[C@@H](C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C17H32N2O3/c1-12(2)18(6)11-13-7-9-19(10-8-13)15(20)14(16(21)22)17(3,4)5/h12-14H,7-11H2,1-6H3,(H,21,22)/t14-/m0/s1
InChIKeyBSBXBYVKXWNGSB-AWEZNQCLSA-N
XLogP2.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid (CID 164638958) is (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid is CC(C)N(C)CC1CCN(C(=O)[C@@H](C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid?
The InChIKey is BSBXBYVKXWNGSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-12(2)18(6)11-13-7-9-19(10-8-13)15(20)14(16(21)22)17(3,4)5/h12-14H,7-11H2,1-6H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid?
(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid has a molecular weight of 312.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid is sourced from PubChem (CID 164638958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).