cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid

C17H27BN2O4 — CID 153425504

IUPACcis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)c1ccccc1
InChIInChI=1S/C17H27BN2O4/c1-20(15-5-3-2-4-6-15)12-14-8-7-13(9-10-18(23)24)11-17(14,19)16(21)22/h2-6,13-14,23-24H,7-12,19H2,1H3,(H,21,22)/t13-,14?,17+/m0/s1
InChIKeyYLGXDSRTSFQRDI-BHVXPOTESA-N
MW334.22 g/mol
LogP1.18
Rot. Bonds7

About cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid

cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 153425504) has the molecular formula C17H27BN2O4 and a molecular weight of 334.22 g/mol. Its IUPAC name is cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID153425504
Molecular FormulaC17H27BN2O4
Molecular Weight334.22 g/mol
Exact Mass334.21
IUPAC Namecis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)c1ccccc1
InChIInChI=1S/C17H27BN2O4/c1-20(15-5-3-2-4-6-15)12-14-8-7-13(9-10-18(23)24)11-17(14,19)16(21)22/h2-6,13-14,23-24H,7-12,19H2,1H3,(H,21,22)/t13-,14?,17+/m0/s1
InChIKeyYLGXDSRTSFQRDI-BHVXPOTESA-N
XLogP1.18
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 51.18
H-Bond Donors ≤ 54
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 cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid (CID 153425504) is cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid is CN(CC1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)c1ccccc1.
What is the InChIKey of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YLGXDSRTSFQRDI-BHVXPOTESA-N. The full InChI is InChI=1S/C17H27BN2O4/c1-20(15-5-3-2-4-6-15)12-14-8-7-13(9-10-18(23)24)11-17(14,19)16(21)22/h2-6,13-14,23-24H,7-12,19H2,1H3,(H,21,22)/t13-,14?,17+/m0/s1.
What are the key properties of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.22 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153425504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).