tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride

C24H47ClN4O6 — CID 158987462

IUPACtert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCCNC1.CCOC(=O)CN1CCCC(NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C14H26N2O4.C10H20N2O2.ClH/c1-5-19-12(17)10-16-8-6-7-11(9-16)15-13(18)20-14(2,3)4;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;/h11H,5-10H2,1-4H3,(H,15,18);8,11H,4-7H2,1-3H3,(H,12,13);1H
InChIKeyIMFWGRRPCJEAMT-UHFFFAOYSA-N
MW523.12 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride

tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride (PubChem CID 158987462) has the molecular formula C24H47ClN4O6 and a molecular weight of 523.12 g/mol. Its IUPAC name is tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride
PubChem CID158987462
Molecular FormulaC24H47ClN4O6
Molecular Weight523.12 g/mol
Exact Mass522.32
IUPAC Nametert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCCNC1.CCOC(=O)CN1CCCC(NC(=O)OC(C)(C)C)C1.Cl
InChIInChI=1S/C14H26N2O4.C10H20N2O2.ClH/c1-5-19-12(17)10-16-8-6-7-11(9-16)15-13(18)20-14(2,3)4;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;/h11H,5-10H2,1-4H3,(H,15,18);8,11H,4-7H2,1-3H3,(H,12,13);1H
InChIKeyIMFWGRRPCJEAMT-UHFFFAOYSA-N
XLogP3.22
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.12
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride with MolForge

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Related Compounds

[4-(Boc-amino)-piperidin-1-yl]-acetic acid ethyl ester
CID 23565283
Ethyl 2-[2-(tert-butoxycarbonylamino)hexadecyl-(2-ethoxy-2-oxo-ethyl)amino]acetate
CID 44322198
1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate
CID 134851745
Butyl 4-tert-butoxycarbonylamino-1-piperidineacetate
CID 10710390
[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18659529
Methyl 2-[4-[(2-oxo-3-piperidin-4-yl-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]acetate
CID 19071275
[4-[3-[4-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20088611
tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 23540253
tert-butyl N-[(2R,3R)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540257
[4-[3-(3,5-Dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54079022
[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54154688
[4-[3-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54154689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride?
The IUPAC name of tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride (CID 158987462) is tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride.
What is the SMILES notation for tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride?
The canonical SMILES for tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride is CC(C)(C)OC(=O)NC1CCCNC1.CCOC(=O)CN1CCCC(NC(=O)OC(C)(C)C)C1.Cl.
What is the InChIKey of tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride?
The InChIKey is IMFWGRRPCJEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C10H20N2O2.ClH/c1-5-19-12(17)10-16-8-6-7-11(9-16)15-13(18)20-14(2,3)4;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;/h11H,5-10H2,1-4H3,(H,15,18);8,11H,4-7H2,1-3H3,(H,12,13);1H.
What are the key properties of tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride?
tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride has a molecular weight of 523.12 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-3-ylcarbamate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 158987462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).