(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid

C16H27BN2O4 — CID 163585054

IUPAC(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
SMILESNC([C@@H]1CC[C@@H](CCB(O)O)C[C@@H]1C(=O)O)N1C2=CCC1CC2
InChIInChI=1S/C16H27BN2O4/c18-15(19-11-2-3-12(19)5-4-11)13-6-1-10(7-8-17(22)23)9-14(13)16(20)21/h2,10,12-15,22-23H,1,3-9,18H2,(H,20,21)/t10-,12?,13+,14-,15?/m0/s1
InChIKeyGKUCPNTTXOEUHE-QVDZBPOMSA-N
MW322.21 g/mol
LogP1.00
Rot. Bonds6

About (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid

(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid (PubChem CID 163585054) has the molecular formula C16H27BN2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
PubChem CID163585054
Molecular FormulaC16H27BN2O4
Molecular Weight322.21 g/mol
Exact Mass322.21
IUPAC Name(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
SMILESNC([C@@H]1CC[C@@H](CCB(O)O)C[C@@H]1C(=O)O)N1C2=CCC1CC2
InChIInChI=1S/C16H27BN2O4/c18-15(19-11-2-3-12(19)5-4-11)13-6-1-10(7-8-17(22)23)9-14(13)16(20)21/h2,10,12-15,22-23H,1,3-9,18H2,(H,20,21)/t10-,12?,13+,14-,15?/m0/s1
InChIKeyGKUCPNTTXOEUHE-QVDZBPOMSA-N
XLogP1.00
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.00
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 (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid (CID 163585054) is (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid is NC([C@@H]1CC[C@@H](CCB(O)O)C[C@@H]1C(=O)O)N1C2=CCC1CC2.
What is the InChIKey of (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?
The InChIKey is GKUCPNTTXOEUHE-QVDZBPOMSA-N. The full InChI is InChI=1S/C16H27BN2O4/c18-15(19-11-2-3-12(19)5-4-11)13-6-1-10(7-8-17(22)23)9-14(13)16(20)21/h2,10,12-15,22-23H,1,3-9,18H2,(H,20,21)/t10-,12?,13+,14-,15?/m0/s1.
What are the key properties of (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid?
(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid has a molecular weight of 322.21 g/mol, XLogP of 1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163585054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).