(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

C9H19BN2O4 — CID 151845994

IUPAC(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C9H19BN2O4/c11-7-5-9(8(13)14,12-6-7)3-1-2-4-10(15)16/h7,12,15-16H,1-6,11H2,(H,13,14)/t7-,9-/m1/s1
InChIKeySHQWTXRBVVLSOY-VXNVDRBHSA-N
MW230.07 g/mol
LogP-1.23
Rot. Bonds6

About (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 151845994) has the molecular formula C9H19BN2O4 and a molecular weight of 230.07 g/mol. Its IUPAC name is (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID151845994
Molecular FormulaC9H19BN2O4
Molecular Weight230.07 g/mol
Exact Mass230.14
IUPAC Name(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C9H19BN2O4/c11-7-5-9(8(13)14,12-6-7)3-1-2-4-10(15)16/h7,12,15-16H,1-6,11H2,(H,13,14)/t7-,9-/m1/s1
InChIKeySHQWTXRBVVLSOY-VXNVDRBHSA-N
XLogP-1.23
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 146970397
(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 147944218
(2S,3R,4R)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 148207807
(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331355
2-Amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 66833376
(2R)-2-amino-6-borono-2-[2-(propan-2-ylamino)ethyl]hexanoic acid
CID 71554633
(2R)-2-amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 71600434
(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 147314553
(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 149417329
(2R,4R)-2-(4-boronobutyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
CID 149661889
(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 150253572
SG4NH3Q9L3
CID 150338199

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 151845994) is (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SHQWTXRBVVLSOY-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H19BN2O4/c11-7-5-9(8(13)14,12-6-7)3-1-2-4-10(15)16/h7,12,15-16H,1-6,11H2,(H,13,14)/t7-,9-/m1/s1.
What are the key properties of (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 230.07 g/mol, XLogP of -1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 151845994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).