methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate

C15H30N2O3 — CID 90272623

IUPACmethyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCCC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H30N2O3/c1-15(2,3)17-9-6-12(7-10-17)5-8-16-13(11-18)14(19)20-4/h12-13,16,18H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyWNPFQJRVRNMJCV-ZDUSSCGKSA-N
MW286.42 g/mol
LogP1.01
Rot. Bonds6

About methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate

methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate (PubChem CID 90272623) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate
PubChem CID90272623
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Namemethyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCCC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H30N2O3/c1-15(2,3)17-9-6-12(7-10-17)5-8-16-13(11-18)14(19)20-4/h12-13,16,18H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyWNPFQJRVRNMJCV-ZDUSSCGKSA-N
XLogP1.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-tert-butylpiperazin-1-yl)-2-methylpropanoate
CID 61432891
ethyl 2-(2-cyclopropylethylamino)pentanoate
CID 79040275
2-[2-(1-methylpiperidin-4-yl)ethylamino]butanamide
CID 114515518
(2R)-2-(2-cyclohexylethylamino)-3-hydroxypropanoic acid
CID 150887709
methyl 3-(4-tert-butylpiperidin-1-yl)-2-(propylamino)propanoate
CID 62089886
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]ethylamino]propanoic acid
CID 107249114
(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate
CID 89497015
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(propylamino)propanoate
CID 64583946
N-[(1-tert-butylpiperidin-4-yl)methyl]-2-propan-2-yloxyacetamide
CID 176795528
2-(2-cyclobutylethylamino)butanamide
CID 115688602

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate (CID 90272623) is methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NCCC1CCN(C(C)(C)C)CC1.
What is the InChIKey of methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate?
The InChIKey is WNPFQJRVRNMJCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-15(2,3)17-9-6-12(7-10-17)5-8-16-13(11-18)14(19)20-4/h12-13,16,18H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate?
methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate has a molecular weight of 286.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(1-tert-butylpiperidin-4-yl)ethylamino]-3-hydroxypropanoate is sourced from PubChem (CID 90272623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).