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

C38H67ClN6O13 — CID 167540330

IUPACtert-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
SMILESCN(CC(=O)O)C(=O)CN1CCCCC1=O.CN(CC(=O)OC(C)(C)C)C(=O)CN1CCCCC1=O.CNCC(=O)OC(C)(C)C.Cl.O=C(O)CN1CCCCC1=O
InChIInChI=1S/C14H24N2O4.C10H16N2O4.C7H11NO3.C7H15NO2.ClH/c1-14(2,3)20-13(19)10-15(4)12(18)9-16-8-6-5-7-11(16)17;1-11(7-10(15)16)9(14)6-12-5-3-2-4-8(12)13;9-6-3-1-2-4-8(6)5-7(10)11;1-7(2,3)10-6(9)5-8-4;/h5-10H2,1-4H3;2-7H2,1H3,(H,15,16);1-5H2,(H,10,11);8H,5H2,1-4H3;1H
InChIKeyZXXXAEGDNRRHKZ-UHFFFAOYSA-N
MW851.44 g/mol
LogP1.39
Rot. Bonds12

About 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

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 (PubChem CID 167540330) has the molecular formula C38H67ClN6O13 and a molecular weight of 851.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167540330
Molecular FormulaC38H67ClN6O13
Molecular Weight851.44 g/mol
Exact Mass850.45
IUPAC Nametert-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
SMILESCN(CC(=O)O)C(=O)CN1CCCCC1=O.CN(CC(=O)OC(C)(C)C)C(=O)CN1CCCCC1=O.CNCC(=O)OC(C)(C)C.Cl.O=C(O)CN1CCCCC1=O
InChIInChI=1S/C14H24N2O4.C10H16N2O4.C7H11NO3.C7H15NO2.ClH/c1-14(2,3)20-13(19)10-15(4)12(18)9-16-8-6-5-7-11(16)17;1-11(7-10(15)16)9(14)6-12-5-3-2-4-8(12)13;9-6-3-1-2-4-8(6)5-7(10)11;1-7(2,3)10-6(9)5-8-4;/h5-10H2,1-4H3;2-7H2,1H3,(H,15,16);1-5H2,(H,10,11);8H,5H2,1-4H3;1H
InChIKeyZXXXAEGDNRRHKZ-UHFFFAOYSA-N
XLogP1.39
TPSA240.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.44
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(=O)O)C(=O)CN1CCCCC1=O.CN(CC(=O)OC(C)(C)C)C(=O)CN1CCCCC1=O.CNCC(=O)OC(C)(C)C.Cl.O=C(O)CN1CCCCC1=O.
What is the InChIKey of 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?
The InChIKey is ZXXXAEGDNRRHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4.C10H16N2O4.C7H11NO3.C7H15NO2.ClH/c1-14(2,3)20-13(19)10-15(4)12(18)9-16-8-6-5-7-11(16)17;1-11(7-10(15)16)9(14)6-12-5-3-2-4-8(12)13;9-6-3-1-2-4-8(6)5-7(10)11;1-7(2,3)10-6(9)5-8-4;/h5-10H2,1-4H3;2-7H2,1H3,(H,15,16);1-5H2,(H,10,11);8H,5H2,1-4H3;1H.
What are the key properties of 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?
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 has a molecular weight of 851.44 g/mol, XLogP of 1.39, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167540330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).