1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride

C14H29BCl2N2O4 — CID 172768234

IUPAC1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC1(C(=O)O)CC(CCB(O)O)CCC1CN1CCCC1
InChIInChI=1S/C14H27BN2O4.2ClH/c16-14(13(18)19)9-11(5-6-15(20)21)3-4-12(14)10-17-7-1-2-8-17;;/h11-12,20-21H,1-10,16H2,(H,18,19);2*1H
InChIKeyMPHUBODZGCAXBV-UHFFFAOYSA-N
MW371.11 g/mol
LogP0.99
Rot. Bonds6

About 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride

1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 172768234) has the molecular formula C14H29BCl2N2O4 and a molecular weight of 371.11 g/mol. Its IUPAC name is 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID172768234
Molecular FormulaC14H29BCl2N2O4
Molecular Weight371.11 g/mol
Exact Mass370.16
IUPAC Name1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC1(C(=O)O)CC(CCB(O)O)CCC1CN1CCCC1
InChIInChI=1S/C14H27BN2O4.2ClH/c16-14(13(18)19)9-11(5-6-15(20)21)3-4-12(14)10-17-7-1-2-8-17;;/h11-12,20-21H,1-10,16H2,(H,18,19);2*1H
InChIKeyMPHUBODZGCAXBV-UHFFFAOYSA-N
XLogP0.99
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 152876993
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
CID 153290455
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
(1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 164549405
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 153425504
(1R,2S,5R)-1-amino-2-[[(2-amino-2,3-dimethylbutanoyl)amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549448
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549421
(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549460
cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid
CID 157480868
trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid
CID 153039371
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549440
3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
CID 162327453

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
The IUPAC name of 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride (CID 172768234) is 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.NC1(C(=O)O)CC(CCB(O)O)CCC1CN1CCCC1.
What is the InChIKey of 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
The InChIKey is MPHUBODZGCAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BN2O4.2ClH/c16-14(13(18)19)9-11(5-6-15(20)21)3-4-12(14)10-17-7-1-2-8-17;;/h11-12,20-21H,1-10,16H2,(H,18,19);2*1H.
What are the key properties of 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride?
1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 371.11 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 172768234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).