[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid

C13H18BN3O4 — CID 15951641

IUPAC[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(NCC(=O)N1CCC[C@H]1B(O)O)Nc1ccccc1
InChIInChI=1S/C13H18BN3O4/c18-12(17-8-4-7-11(17)14(20)21)9-15-13(19)16-10-5-2-1-3-6-10/h1-3,5-6,11,20-21H,4,7-9H2,(H2,15,16,19)/t11-/m0/s1
InChIKeyHNIPCTASSCVURZ-NSHDSACASA-N
MW291.12 g/mol
LogP-0.19
Rot. Bonds4

About [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 15951641) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID15951641
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(NCC(=O)N1CCC[C@H]1B(O)O)Nc1ccccc1
InChIInChI=1S/C13H18BN3O4/c18-12(17-8-4-7-11(17)14(20)21)9-15-13(19)16-10-5-2-1-3-6-10/h1-3,5-6,11,20-21H,4,7-9H2,(H2,15,16,19)/t11-/m0/s1
InChIKeyHNIPCTASSCVURZ-NSHDSACASA-N
XLogP-0.19
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenylurea
CID 66260760
[(2R)-1-[2-[[(1R)-1-phenylethyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 59210958
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
1-[[1-[2-(2-methoxyethylamino)acetyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728833
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
N-phenyl-1-[2-[(2-phenylacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 119032269
[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 178032780
(2R)-1-[2-[(4-chlorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95330581
1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-phenylurea
CID 63105110
1-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-3-phenylurea
CID 110200269
[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 45256851

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid (CID 15951641) is [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid is O=C(NCC(=O)N1CCC[C@H]1B(O)O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is HNIPCTASSCVURZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BN3O4/c18-12(17-8-4-7-11(17)14(20)21)9-15-13(19)16-10-5-2-1-3-6-10/h1-3,5-6,11,20-21H,4,7-9H2,(H2,15,16,19)/t11-/m0/s1.
What are the key properties of [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 291.12 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 15951641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).