N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide

C21H31BN2O4 — CID 90214888

IUPACN-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C)c3OB2O)CC1
InChIInChI=1S/C21H31BN2O4/c1-3-5-19(25)23-17-10-8-15(9-11-17)12-20(26)24-18-13-16-7-4-6-14(2)21(16)28-22(18)27/h4,6-7,15,17-18,27H,3,5,8-13H2,1-2H3,(H,23,25)(H,24,26)/t15?,17?,18-/m0/s1
InChIKeyZDNIIDIIOBGDEJ-VJFUWPCTSA-N
MW386.30 g/mol
LogP2.30
Rot. Bonds6

About N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide

N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide (PubChem CID 90214888) has the molecular formula C21H31BN2O4 and a molecular weight of 386.30 g/mol. Its IUPAC name is N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide
PubChem CID90214888
Molecular FormulaC21H31BN2O4
Molecular Weight386.30 g/mol
Exact Mass386.24
IUPAC NameN-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide
SMILESCCCC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C)c3OB2O)CC1
InChIInChI=1S/C21H31BN2O4/c1-3-5-19(25)23-17-10-8-15(9-11-17)12-20(26)24-18-13-16-7-4-6-14(2)21(16)28-22(18)27/h4,6-7,15,17-18,27H,3,5,8-13H2,1-2H3,(H,23,25)(H,24,26)/t15?,17?,18-/m0/s1
InChIKeyZDNIIDIIOBGDEJ-VJFUWPCTSA-N
XLogP2.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.30
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 N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide?
The IUPAC name of N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide (CID 90214888) is N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide.
What is the SMILES notation for N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide?
The canonical SMILES for N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide is CCCC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C)c3OB2O)CC1.
What is the InChIKey of N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide?
The InChIKey is ZDNIIDIIOBGDEJ-VJFUWPCTSA-N. The full InChI is InChI=1S/C21H31BN2O4/c1-3-5-19(25)23-17-10-8-15(9-11-17)12-20(26)24-18-13-16-7-4-6-14(2)21(16)28-22(18)27/h4,6-7,15,17-18,27H,3,5,8-13H2,1-2H3,(H,23,25)(H,24,26)/t15?,17?,18-/m0/s1.
What are the key properties of N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide?
N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide has a molecular weight of 386.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide is sourced from PubChem (CID 90214888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).