[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid

C6H13BN2O3 — CID 74765706

IUPAC[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid
SMILESO=C(NCB(O)O)[C@@H]1CCCN1
InChIInChI=1S/C6H13BN2O3/c10-6(9-4-7(11)12)5-2-1-3-8-5/h5,8,11-12H,1-4H2,(H,9,10)/t5-/m0/s1
InChIKeyCPGOUBHEEBIJAM-YFKPBYRVSA-N
MW171.99 g/mol
LogP-2.13
Rot. Bonds3

About [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid

[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid (PubChem CID 74765706) has the molecular formula C6H13BN2O3 and a molecular weight of 171.99 g/mol. Its IUPAC name is [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid
PubChem CID74765706
Molecular FormulaC6H13BN2O3
Molecular Weight171.99 g/mol
Exact Mass172.10
IUPAC Name[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid
SMILESO=C(NCB(O)O)[C@@H]1CCCN1
InChIInChI=1S/C6H13BN2O3/c10-6(9-4-7(11)12)5-2-1-3-8-5/h5,8,11-12H,1-4H2,(H,9,10)/t5-/m0/s1
InChIKeyCPGOUBHEEBIJAM-YFKPBYRVSA-N
XLogP-2.13
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 5-2.13
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

(2R)-N-[(2-methylcyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 103795243
N-(fluoromethyl)pyrrolidine-2-carboxamide
CID 123273673
(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 11725207
(2R)-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen
CID 178045420
N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 18324145
N-propylpyrrolidine-2-carboxamide
CID 4984185
(2S)-N-[2-(hydroxyamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10419946
ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549584
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
N-(2-methylprop-2-enyl)pyrrolidine-2-carboxamide
CID 112703892
(2R)-N-[2-[(2-aminoacetyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 66887574
2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901218

Frequently Asked Questions

What is the IUPAC name of [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid?
The IUPAC name of [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid (CID 74765706) is [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid.
What is the SMILES notation for [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid?
The canonical SMILES for [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid is O=C(NCB(O)O)[C@@H]1CCCN1.
What is the InChIKey of [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid?
The InChIKey is CPGOUBHEEBIJAM-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13BN2O3/c10-6(9-4-7(11)12)5-2-1-3-8-5/h5,8,11-12H,1-4H2,(H,9,10)/t5-/m0/s1.
What are the key properties of [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid?
[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid has a molecular weight of 171.99 g/mol, XLogP of -2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid is sourced from PubChem (CID 74765706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).