1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C20H32N3O2+ — CID 9443712

IUPAC1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)N(Cc1ccccc1)C(C)(C)C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C20H31N3O2/c1-15(22-12-10-17(11-13-22)18(21)24)19(25)23(20(2,3)4)14-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H2,21,24)/p+1/t15-/m0/s1
InChIKeyBPVFCEDHVBJAQN-HNNXBMFYSA-O
MW346.50 g/mol
LogP0.98
Rot. Bonds5

About 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9443712) has the molecular formula C20H32N3O2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9443712
Molecular FormulaC20H32N3O2+
Molecular Weight346.50 g/mol
Exact Mass346.25
IUPAC Name1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)N(Cc1ccccc1)C(C)(C)C)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C20H31N3O2/c1-15(22-12-10-17(11-13-22)18(21)24)19(25)23(20(2,3)4)14-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H2,21,24)/p+1/t15-/m0/s1
InChIKeyBPVFCEDHVBJAQN-HNNXBMFYSA-O
XLogP0.98
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272
(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304860
N-benzyl-N-tert-butyl-2-(cyclopropylamino)acetamide
CID 54773142
(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959757
1-[(1S)-1-(2-chlorophenyl)ethyl]piperidin-1-ium-4-carboxamide
CID 9442993
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443644
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8545000
1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442947
2-[2-aminopentanoyl(benzyl)amino]-2-methylpropanoic acid
CID 175596193
4-(2-phenylpropylamino)cyclohexane-1-carboxamide
CID 43748733

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9443712) is 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is C[C@@H](C(=O)N(Cc1ccccc1)C(C)(C)C)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is BPVFCEDHVBJAQN-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H31N3O2/c1-15(22-12-10-17(11-13-22)18(21)24)19(25)23(20(2,3)4)14-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H2,21,24)/p+1/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).