[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid

C17H23BN4O4 — CID 174000630

IUPAC[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
SMILESCC(C#N)C(=O)N1CC[C@H](NC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1
InChIInChI=1S/C17H23BN4O4/c1-12(10-19)16(23)22-8-7-14(11-22)20-17(24)21-15(18(25)26)9-13-5-3-2-4-6-13/h2-6,12,14-15,25-26H,7-9,11H2,1H3,(H2,20,21,24)/t12?,14-,15-/m0/s1
InChIKeyNYBVXBMDFLSLQB-ZRNAQANOSA-N
MW358.21 g/mol
LogP-0.33
Rot. Bonds6

About [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid (PubChem CID 174000630) has the molecular formula C17H23BN4O4 and a molecular weight of 358.21 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
PubChem CID174000630
Molecular FormulaC17H23BN4O4
Molecular Weight358.21 g/mol
Exact Mass358.18
IUPAC Name[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
SMILESCC(C#N)C(=O)N1CC[C@H](NC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1
InChIInChI=1S/C17H23BN4O4/c1-12(10-19)16(23)22-8-7-14(11-22)20-17(24)21-15(18(25)26)9-13-5-3-2-4-6-13/h2-6,12,14-15,25-26H,7-9,11H2,1H3,(H2,20,21,24)/t12?,14-,15-/m0/s1
InChIKeyNYBVXBMDFLSLQB-ZRNAQANOSA-N
XLogP-0.33
TPSA125.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
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[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 154639135
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CID 94923523
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1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid (CID 174000630) is [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid is CC(C#N)C(=O)N1CC[C@H](NC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1.
What is the InChIKey of [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?
The InChIKey is NYBVXBMDFLSLQB-ZRNAQANOSA-N. The full InChI is InChI=1S/C17H23BN4O4/c1-12(10-19)16(23)22-8-7-14(11-22)20-17(24)21-15(18(25)26)9-13-5-3-2-4-6-13/h2-6,12,14-15,25-26H,7-9,11H2,1H3,(H2,20,21,24)/t12?,14-,15-/m0/s1.
What are the key properties of [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid has a molecular weight of 358.21 g/mol, XLogP of -0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174000630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).