(1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid

C12H25BN2O4 — CID 164549437

IUPAC(1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid
SMILESCCN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN
InChIInChI=1S/C12H25BN2O4/c1-2-15-12(11(16)17)7-9(5-6-13(18)19)3-4-10(12)8-14/h9-10,15,18-19H,2-8,14H2,1H3,(H,16,17)/t9-,10-,12+/m0/s1
InChIKeySCXREGSJICORCH-JBLDHEPKSA-N
MW272.15 g/mol
LogP-0.34
Rot. Bonds7

About (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid

(1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid (PubChem CID 164549437) has the molecular formula C12H25BN2O4 and a molecular weight of 272.15 g/mol. Its IUPAC name is (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid
PubChem CID164549437
Molecular FormulaC12H25BN2O4
Molecular Weight272.15 g/mol
Exact Mass272.19
IUPAC Name(1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid
SMILESCCN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN
InChIInChI=1S/C12H25BN2O4/c1-2-15-12(11(16)17)7-9(5-6-13(18)19)3-4-10(12)8-14/h9-10,15,18-19H,2-8,14H2,1H3,(H,16,17)/t9-,10-,12+/m0/s1
InChIKeySCXREGSJICORCH-JBLDHEPKSA-N
XLogP-0.34
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid (CID 164549437) is (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid is CCN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN.
What is the InChIKey of (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SCXREGSJICORCH-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H25BN2O4/c1-2-15-12(11(16)17)7-9(5-6-13(18)19)3-4-10(12)8-14/h9-10,15,18-19H,2-8,14H2,1H3,(H,16,17)/t9-,10-,12+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
(1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 272.15 g/mol, XLogP of -0.34, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(aminomethyl)-5-(2-boronoethyl)-1-(ethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164549437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).