(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid

C8H16BNO4 — CID 146970397

IUPAC(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC[C@H]1CCCB(O)O
InChIInChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)/t6-,7+/m1/s1
InChIKeyAMHQFAXDSRWEOU-RQJHMYQMSA-N
MW201.03 g/mol
LogP-0.70
Rot. Bonds5

About (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid

(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 146970397) has the molecular formula C8H16BNO4 and a molecular weight of 201.03 g/mol. Its IUPAC name is (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID146970397
Molecular FormulaC8H16BNO4
Molecular Weight201.03 g/mol
Exact Mass201.12
IUPAC Name(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC[C@H]1CCCB(O)O
InChIInChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)/t6-,7+/m1/s1
InChIKeyAMHQFAXDSRWEOU-RQJHMYQMSA-N
XLogP-0.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.03
LogP ≤ 5-0.70
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

(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 147314553
3-(3-Boronopropyl)piperidine-2-carboxylic acid
CID 147778635
(2S,3S,4R)-3-(3-boronopropyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 148175638
(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
(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
CID 150886950
Jyt5pwq695
CID 151845994
(2S,3R,4R)-4-amino-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 151892128
(2S,3R,4R)-3-(3-boronopropyl)-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid
CID 152014753
(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid
CID 155793084
(2S,3R,4R)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 155793096

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 146970397) is (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NCC[C@H]1CCCB(O)O.
What is the InChIKey of (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AMHQFAXDSRWEOU-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 201.03 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146970397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).