2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C17H25BN2O5 — CID 144641861

IUPAC2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESNC1CCC(O)(CC(=O)N[C@H]2Cc3cccc(CO)c3OB2O)CC1
InChIInChI=1S/C17H25BN2O5/c19-13-4-6-17(23,7-5-13)9-15(22)20-14-8-11-2-1-3-12(10-21)16(11)25-18(14)24/h1-3,13-14,21,23-24H,4-10,19H2,(H,20,22)/t13?,14-,17?/m0/s1
InChIKeyUAFQJFJJTXLWJN-UUCFBXCCSA-N
MW348.21 g/mol
LogP-0.36
Rot. Bonds4

About 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 144641861) has the molecular formula C17H25BN2O5 and a molecular weight of 348.21 g/mol. Its IUPAC name is 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
PubChem CID144641861
Molecular FormulaC17H25BN2O5
Molecular Weight348.21 g/mol
Exact Mass348.19
IUPAC Name2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESNC1CCC(O)(CC(=O)N[C@H]2Cc3cccc(CO)c3OB2O)CC1
InChIInChI=1S/C17H25BN2O5/c19-13-4-6-17(23,7-5-13)9-15(22)20-14-8-11-2-1-3-12(10-21)16(11)25-18(14)24/h1-3,13-14,21,23-24H,4-10,19H2,(H,20,22)/t13?,14-,17?/m0/s1
InChIKeyUAFQJFJJTXLWJN-UUCFBXCCSA-N
XLogP-0.36
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The IUPAC name of 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 144641861) is 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.
What is the SMILES notation for 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The canonical SMILES for 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is NC1CCC(O)(CC(=O)N[C@H]2Cc3cccc(CO)c3OB2O)CC1.
What is the InChIKey of 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The InChIKey is UAFQJFJJTXLWJN-UUCFBXCCSA-N. The full InChI is InChI=1S/C17H25BN2O5/c19-13-4-6-17(23,7-5-13)9-15(22)20-14-8-11-2-1-3-12(10-21)16(11)25-18(14)24/h1-3,13-14,21,23-24H,4-10,19H2,(H,20,22)/t13?,14-,17?/m0/s1.
What are the key properties of 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 348.21 g/mol, XLogP of -0.36, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-hydroxycyclohexyl)-N-[(3R)-2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 144641861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).