2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride

C18H31BCl2N2O4 — CID 66833018

IUPAC2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
SMILESCc1ccc(CN2CC[C@@H](C(N)(CCCCB(O)O)C(=O)O)C2)cc1.Cl.Cl
InChIInChI=1S/C18H29BN2O4.2ClH/c1-14-4-6-15(7-5-14)12-21-11-8-16(13-21)18(20,17(22)23)9-2-3-10-19(24)25;;/h4-7,16,24-25H,2-3,8-13,20H2,1H3,(H,22,23);2*1H/t16-,18?;;/m1../s1
InChIKeySIYFJSOCJNNXHE-HCLBTYMISA-N
MW421.17 g/mol
LogP2.09
Rot. Bonds9

About 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride (PubChem CID 66833018) has the molecular formula C18H31BCl2N2O4 and a molecular weight of 421.17 g/mol. Its IUPAC name is 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
PubChem CID66833018
Molecular FormulaC18H31BCl2N2O4
Molecular Weight421.17 g/mol
Exact Mass420.18
IUPAC Name2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
SMILESCc1ccc(CN2CC[C@@H](C(N)(CCCCB(O)O)C(=O)O)C2)cc1.Cl.Cl
InChIInChI=1S/C18H29BN2O4.2ClH/c1-14-4-6-15(7-5-14)12-21-11-8-16(13-21)18(20,17(22)23)9-2-3-10-19(24)25;;/h4-7,16,24-25H,2-3,8-13,20H2,1H3,(H,22,23);2*1H/t16-,18?;;/m1../s1
InChIKeySIYFJSOCJNNXHE-HCLBTYMISA-N
XLogP2.09
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride with MolForge

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Related Compounds

2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 67451952
CID 147454584
CID 147454584
(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 66833338
2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
CID 140831211
2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
CID 66833657
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
CID 78109867
2-amino-2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980821
2-amino-2-(1-benzylpiperidin-3-yl)propanoic acid
CID 82624230
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 66833071

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride (CID 66833018) is 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride is Cc1ccc(CN2CC[C@@H](C(N)(CCCCB(O)O)C(=O)O)C2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
The InChIKey is SIYFJSOCJNNXHE-HCLBTYMISA-N. The full InChI is InChI=1S/C18H29BN2O4.2ClH/c1-14-4-6-15(7-5-14)12-21-11-8-16(13-21)18(20,17(22)23)9-2-3-10-19(24)25;;/h4-7,16,24-25H,2-3,8-13,20H2,1H3,(H,22,23);2*1H/t16-,18?;;/m1../s1.
What are the key properties of 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride has a molecular weight of 421.17 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 66833018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).