2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C20H31BN2O3 — CID 90214875

IUPAC2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC([C@H](C)CN)CC1)C2
InChIInChI=1S/C20H31BN2O3/c1-13-4-3-5-17-11-18(21(25)26-20(13)17)23-19(24)10-15-6-8-16(9-7-15)14(2)12-22/h3-5,14-16,18,25H,6-12,22H2,1-2H3,(H,23,24)/t14-,15?,16?,18+/m1/s1
InChIKeySSIKCETYFCGWBG-IDMDMSBLSA-N
MW358.29 g/mol
LogP2.23
Rot. Bonds5

About 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 90214875) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
PubChem CID90214875
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC Name2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC([C@H](C)CN)CC1)C2
InChIInChI=1S/C20H31BN2O3/c1-13-4-3-5-17-11-18(21(25)26-20(13)17)23-19(24)10-15-6-8-16(9-7-15)14(2)12-22/h3-5,14-16,18,25H,6-12,22H2,1-2H3,(H,23,24)/t14-,15?,16?,18+/m1/s1
InChIKeySSIKCETYFCGWBG-IDMDMSBLSA-N
XLogP2.23
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The IUPAC name of 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 90214875) is 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The canonical SMILES for 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is Cc1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC([C@H](C)CN)CC1)C2.
What is the InChIKey of 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
The InChIKey is SSIKCETYFCGWBG-IDMDMSBLSA-N. The full InChI is InChI=1S/C20H31BN2O3/c1-13-4-3-5-17-11-18(21(25)26-20(13)17)23-19(24)10-15-6-8-16(9-7-15)14(2)12-22/h3-5,14-16,18,25H,6-12,22H2,1-2H3,(H,23,24)/t14-,15?,16?,18+/m1/s1.
What are the key properties of 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?
2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 358.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 90214875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).