tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate

C22H43N3O5 — CID 163240633

IUPACtert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate
SMILESCCOC(CN(C(=O)[C@@H](N)CC(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)OCC
InChIInChI=1S/C22H43N3O5/c1-8-28-19(29-9-2)15-25(20(26)18(23)14-16(3)4)17-10-12-24(13-11-17)21(27)30-22(5,6)7/h16-19H,8-15,23H2,1-7H3/t18-/m0/s1
InChIKeyPAOATIAHGKSUMU-SFHVURJKSA-N
MW429.60 g/mol
LogP2.99
Rot. Bonds10

About tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate (PubChem CID 163240633) has the molecular formula C22H43N3O5 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate
PubChem CID163240633
Molecular FormulaC22H43N3O5
Molecular Weight429.60 g/mol
Exact Mass429.32
IUPAC Nametert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate
SMILESCCOC(CN(C(=O)[C@@H](N)CC(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)OCC
InChIInChI=1S/C22H43N3O5/c1-8-28-19(29-9-2)15-25(20(26)18(23)14-16(3)4)17-10-12-24(13-11-17)21(27)30-22(5,6)7/h16-19H,8-15,23H2,1-7H3/t18-/m0/s1
InChIKeyPAOATIAHGKSUMU-SFHVURJKSA-N
XLogP2.99
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-aminopropanoyl(ethyl)amino]piperidine-1-carboxylate
CID 77143621
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]piperidine-1-carboxylate
CID 103765818
2-amino-N-(2,2-diethoxyethyl)-4-methyl-N-(2-methylbutyl)pentanamide
CID 169005620
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate (CID 163240633) is tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate is CCOC(CN(C(=O)[C@@H](N)CC(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)OCC.
What is the InChIKey of tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate?
The InChIKey is PAOATIAHGKSUMU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H43N3O5/c1-8-28-19(29-9-2)15-25(20(26)18(23)14-16(3)4)17-10-12-24(13-11-17)21(27)30-22(5,6)7/h16-19H,8-15,23H2,1-7H3/t18-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2-diethoxyethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 163240633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).