2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride

C26H52B2Cl2N4O7 — CID 162149006

IUPAC2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride
SMILESCC1(C)C2CC3OB([C@@H]4CCCN4)O[C@@]3(C)C1C2.CN(C)CC(=O)N1CCC[C@H]1B(O)O.CN(C)CC(=O)O.Cl.Cl
InChIInChI=1S/C14H24BNO2.C8H17BN2O3.C4H9NO2.2ClH/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12;1-10(2)6-8(12)11-5-3-4-7(11)9(13)14;1-5(2)3-4(6)7;;/h9-12,16H,4-8H2,1-3H3;7,13-14H,3-6H2,1-2H3;3H2,1-2H3,(H,6,7);2*1H/t9?,10?,11?,12-,14-;7-;;;/m00.../s1
InChIKeyIVDZEWIZXKFYME-AWGTZUKCSA-N
MW625.25 g/mol
LogP1.03
Rot. Bonds6

About 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride

2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride (PubChem CID 162149006) has the molecular formula C26H52B2Cl2N4O7 and a molecular weight of 625.25 g/mol. Its IUPAC name is 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride
PubChem CID162149006
Molecular FormulaC26H52B2Cl2N4O7
Molecular Weight625.25 g/mol
Exact Mass624.34
IUPAC Name2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride
SMILESCC1(C)C2CC3OB([C@@H]4CCCN4)O[C@@]3(C)C1C2.CN(C)CC(=O)N1CCC[C@H]1B(O)O.CN(C)CC(=O)O.Cl.Cl
InChIInChI=1S/C14H24BNO2.C8H17BN2O3.C4H9NO2.2ClH/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12;1-10(2)6-8(12)11-5-3-4-7(11)9(13)14;1-5(2)3-4(6)7;;/h9-12,16H,4-8H2,1-3H3;7,13-14H,3-6H2,1-2H3;3H2,1-2H3,(H,6,7);2*1H/t9?,10?,11?,12-,14-;7-;;;/m00.../s1
InChIKeyIVDZEWIZXKFYME-AWGTZUKCSA-N
XLogP1.03
TPSA135.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.25
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride?
The IUPAC name of 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride (CID 162149006) is 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride.
What is the SMILES notation for 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride?
The canonical SMILES for 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride is CC1(C)C2CC3OB([C@@H]4CCCN4)O[C@@]3(C)C1C2.CN(C)CC(=O)N1CCC[C@H]1B(O)O.CN(C)CC(=O)O.Cl.Cl.
What is the InChIKey of 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride?
The InChIKey is IVDZEWIZXKFYME-AWGTZUKCSA-N. The full InChI is InChI=1S/C14H24BNO2.C8H17BN2O3.C4H9NO2.2ClH/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12;1-10(2)6-8(12)11-5-3-4-7(11)9(13)14;1-5(2)3-4(6)7;;/h9-12,16H,4-8H2,1-3H3;7,13-14H,3-6H2,1-2H3;3H2,1-2H3,(H,6,7);2*1H/t9?,10?,11?,12-,14-;7-;;;/m00.../s1.
What are the key properties of 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride?
2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride has a molecular weight of 625.25 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride is sourced from PubChem (CID 162149006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).