tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride

C22H39ClN4O9 — CID 167707933

IUPACtert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CN.Cl.O=C(O)CN1CCCCC1=O.O=C(O)CNC(=O)CN1CCCCC1=O
InChIInChI=1S/C9H14N2O4.C7H11NO3.C6H13NO2.ClH/c12-7(10-5-9(14)15)6-11-4-2-1-3-8(11)13;9-6-3-1-2-4-8(6)5-7(10)11;1-6(2,3)9-5(8)4-7;/h1-6H2,(H,10,12)(H,14,15);1-5H2,(H,10,11);4,7H2,1-3H3;1H
InChIKeyNXAIPWHOIBQYPV-UHFFFAOYSA-N
MW539.03 g/mol
LogP-0.01
Rot. Bonds7

About tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride

tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride (PubChem CID 167707933) has the molecular formula C22H39ClN4O9 and a molecular weight of 539.03 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride
PubChem CID167707933
Molecular FormulaC22H39ClN4O9
Molecular Weight539.03 g/mol
Exact Mass538.24
IUPAC Nametert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CN.Cl.O=C(O)CN1CCCCC1=O.O=C(O)CNC(=O)CN1CCCCC1=O
InChIInChI=1S/C9H14N2O4.C7H11NO3.C6H13NO2.ClH/c12-7(10-5-9(14)15)6-11-4-2-1-3-8(11)13;9-6-3-1-2-4-8(6)5-7(10)11;1-6(2,3)9-5(8)4-7;/h1-6H2,(H,10,12)(H,14,15);1-5H2,(H,10,11);4,7H2,1-3H3;1H
InChIKeyNXAIPWHOIBQYPV-UHFFFAOYSA-N
XLogP-0.01
TPSA196.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

4-[4-(Carboxymethyl-carbamoyl)-butyryl]-piperazine-1-carboxylic acid, tert-butyl ester
CID 6420736
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CID 21308005
tert-butyl N-(5-morpholin-4-yl-2-oxopentyl)carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-morpholin-4-ylethanamine
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(1-Deuterio-2-methylpropan-2-yl) 2-[[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]amino]pentanoate
CID 141606708
(1-Deuterio-2-methylpropan-2-yl) 2-[[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]amino]butanoate
CID 141606729
(1-Deuterio-2-methylpropan-2-yl) 2-[[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]amino]propanoate
CID 141606744
2-Amino-1-piperidin-1-ylethanone;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride
CID 159025385
Methane;methyl 2-(2-oxopiperazin-1-yl)acetate;methyl 2-(2-oxopiperidin-1-yl)acetate
CID 161745494
Tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride
CID 167539510
Tert-butyl 2-(methylamino)acetate;tert-butyl 2-[methyl-[2-(2-oxopiperidin-1-yl)acetyl]amino]acetate;2-[methyl-[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;2-(2-oxopiperidin-1-yl)acetic acid;hydrochloride
CID 167540330
Tert-butyl 2-amino-2-methylpropanoate;tert-butyl 2-methyl-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-methyl-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;2-(2-oxopiperidin-1-yl)acetic acid;hydrochloride
CID 167626108
tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride
CID 167640324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride?
The IUPAC name of tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride (CID 167707933) is tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride?
The canonical SMILES for tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride is CC(C)(C)OC(=O)CN.Cl.O=C(O)CN1CCCCC1=O.O=C(O)CNC(=O)CN1CCCCC1=O.
What is the InChIKey of tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride?
The InChIKey is NXAIPWHOIBQYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4.C7H11NO3.C6H13NO2.ClH/c12-7(10-5-9(14)15)6-11-4-2-1-3-8(11)13;9-6-3-1-2-4-8(6)5-7(10)11;1-6(2,3)9-5(8)4-7;/h1-6H2,(H,10,12)(H,14,15);1-5H2,(H,10,11);4,7H2,1-3H3;1H.
What are the key properties of tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride?
tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride has a molecular weight of 539.03 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminoacetate;2-(2-oxopiperidin-1-yl)acetic acid;2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 167707933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).