1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride

C14H31BCl2N2O7 — CID 67453657

IUPAC1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
SMILESCl.Cl.N[C@](CCCCB(O)O)(CCN1CCCC(C(=O)O)C1)C(=O)O.O
InChIInChI=1S/C14H27BN2O6.2ClH.H2O/c16-14(13(20)21,5-1-2-7-15(22)23)6-9-17-8-3-4-11(10-17)12(18)19;;;/h11,22-23H,1-10,16H2,(H,18,19)(H,20,21);2*1H;1H2/t11?,14-;;;/m1.../s1
InChIKeyCQGWXIXISVSALG-HOWDYCLASA-N
MW421.13 g/mol
LogP-0.38
Rot. Bonds10

About 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride

1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride (PubChem CID 67453657) has the molecular formula C14H31BCl2N2O7 and a molecular weight of 421.13 g/mol. Its IUPAC name is 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
PubChem CID67453657
Molecular FormulaC14H31BCl2N2O7
Molecular Weight421.13 g/mol
Exact Mass420.16
IUPAC Name1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
SMILESCl.Cl.N[C@](CCCCB(O)O)(CCN1CCCC(C(=O)O)C1)C(=O)O.O
InChIInChI=1S/C14H27BN2O6.2ClH.H2O/c16-14(13(20)21,5-1-2-7-15(22)23)6-9-17-8-3-4-11(10-17)12(18)19;;;/h11,22-23H,1-10,16H2,(H,18,19)(H,20,21);2*1H;1H2/t11?,14-;;;/m1.../s1
InChIKeyCQGWXIXISVSALG-HOWDYCLASA-N
XLogP-0.38
TPSA175.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
CID 66832804
2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 66833071
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
CID 66832768
(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 54588655
2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 66833203
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
CID 88582520
CID 88582520
2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832903
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575
CID 88582821
CID 88582821
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride?
The IUPAC name of 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride (CID 67453657) is 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride.
What is the SMILES notation for 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride?
The canonical SMILES for 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride is Cl.Cl.N[C@](CCCCB(O)O)(CCN1CCCC(C(=O)O)C1)C(=O)O.O.
What is the InChIKey of 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride?
The InChIKey is CQGWXIXISVSALG-HOWDYCLASA-N. The full InChI is InChI=1S/C14H27BN2O6.2ClH.H2O/c16-14(13(20)21,5-1-2-7-15(22)23)6-9-17-8-3-4-11(10-17)12(18)19;;;/h11,22-23H,1-10,16H2,(H,18,19)(H,20,21);2*1H;1H2/t11?,14-;;;/m1.../s1.
What are the key properties of 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride?
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride has a molecular weight of 421.13 g/mol, XLogP of -0.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride is sourced from PubChem (CID 67453657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).