methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid

C17H33BN2O2 — CID 163833541

IUPACmethyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid
SMILESCB(O)C1CCCN1C(=O)C(NC(C)C)C1(C)CCCCC1
InChIInChI=1S/C17H33BN2O2/c1-13(2)19-15(17(3)10-6-5-7-11-17)16(21)20-12-8-9-14(20)18(4)22/h13-15,19,22H,5-12H2,1-4H3
InChIKeyCNKJPESGNRZHIB-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.47
Rot. Bonds5

About methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid

methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid (PubChem CID 163833541) has the molecular formula C17H33BN2O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid
PubChem CID163833541
Molecular FormulaC17H33BN2O2
Molecular Weight308.27 g/mol
Exact Mass308.26
IUPAC Namemethyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid
SMILESCB(O)C1CCCN1C(=O)C(NC(C)C)C1(C)CCCCC1
InChIInChI=1S/C17H33BN2O2/c1-13(2)19-15(17(3)10-6-5-7-11-17)16(21)20-12-8-9-14(20)18(4)22/h13-15,19,22H,5-12H2,1-4H3
InChIKeyCNKJPESGNRZHIB-UHFFFAOYSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450579
[1-[2-amino-2-(1-methylcyclopropyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450590
[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
CID 143532560
1-(1-methylcyclohexyl)-1-(prop-1-en-2-ylamino)propan-2-one
CID 143353919
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235
[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
CID 66777084
(2R)-1-[(1-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922600
(1-aminocyclopentyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 62059351
(2S)-2-(methylamino)-2-(1-methylcyclohexyl)acetic acid;hydrochloride
CID 69433180
[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 78139880

Frequently Asked Questions

What is the IUPAC name of methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid?
The IUPAC name of methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid (CID 163833541) is methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid.
What is the SMILES notation for methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid?
The canonical SMILES for methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid is CB(O)C1CCCN1C(=O)C(NC(C)C)C1(C)CCCCC1.
What is the InChIKey of methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid?
The InChIKey is CNKJPESGNRZHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BN2O2/c1-13(2)19-15(17(3)10-6-5-7-11-17)16(21)20-12-8-9-14(20)18(4)22/h13-15,19,22H,5-12H2,1-4H3.
What are the key properties of methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid?
methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid has a molecular weight of 308.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid is sourced from PubChem (CID 163833541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).