methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate

C20H30N2O3 — CID 119331976

IUPACmethyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCCNC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)16-9-7-14(8-10-16)17(12-18(23)25-4)22-19(24)15-6-5-11-21-13-15/h7-10,15,17,21H,5-6,11-13H2,1-4H3,(H,22,24)
InChIKeyZSHAIICNTFDCCC-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.70
Rot. Bonds5

About methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate

methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate (PubChem CID 119331976) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate
PubChem CID119331976
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namemethyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCCNC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)16-9-7-14(8-10-16)17(12-18(23)25-4)22-19(24)15-6-5-11-21-13-15/h7-10,15,17,21H,5-6,11-13H2,1-4H3,(H,22,24)
InChIKeyZSHAIICNTFDCCC-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 43708609
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]piperidine-3-carboxamide
CID 119328668
N-(1-phenylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119279865
N-[1-(4-chlorophenyl)-3-methylbutyl]piperidine-3-carboxamide;hydrochloride
CID 119332890
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate
CID 119798310
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
methyl 2-(piperidine-3-carbonylamino)acetate
CID 60913799
N-[1-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119269407
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidine-3-carboxamide;hydrochloride
CID 119299785
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
N-[1-(4-methoxyphenyl)-2-methylpropyl]piperidine-3-carboxamide
CID 119273380
(3R)-N-[1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 81139962

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate (CID 119331976) is methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate is COC(=O)CC(NC(=O)C1CCCNC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate?
The InChIKey is ZSHAIICNTFDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,3)16-9-7-14(8-10-16)17(12-18(23)25-4)22-19(24)15-6-5-11-21-13-15/h7-10,15,17,21H,5-6,11-13H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate?
methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate has a molecular weight of 346.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate is sourced from PubChem (CID 119331976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).