(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid

C9H18BNO5 — CID 155793148

IUPAC(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C9H18BNO5/c1-16-7-5-11-8(9(12)13)6(7)3-2-4-10(14)15/h6-8,11,14-15H,2-5H2,1H3,(H,12,13)/t6-,7+,8+/m1/s1
InChIKeyQBWYSKJNFZLVTC-CSMHCCOUSA-N
MW231.06 g/mol
LogP-1.07
Rot. Bonds6

About (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid

(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 155793148) has the molecular formula C9H18BNO5 and a molecular weight of 231.06 g/mol. Its IUPAC name is (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID155793148
Molecular FormulaC9H18BNO5
Molecular Weight231.06 g/mol
Exact Mass231.13
IUPAC Name(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C9H18BNO5/c1-16-7-5-11-8(9(12)13)6(7)3-2-4-10(14)15/h6-8,11,14-15H,2-5H2,1H3,(H,12,13)/t6-,7+,8+/m1/s1
InChIKeyQBWYSKJNFZLVTC-CSMHCCOUSA-N
XLogP-1.07
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 146970397
(2S,3S,4R)-3-(3-boronopropyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 148175638
(2S,3R,5R)-3-(3-boronopropyl)-5-methylpyrrolidine-2-carboxylic acid
CID 155793084
(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 155793326
3-(3-Boronopropyl)pyrrolidine-2-carboxylic acid
CID 155793328
(2S,3S)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 155793388
US11420984, Example 3
CID 152200426
3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
CID 162368336
(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 129315134
(2R,3R,4R)-3-(3-boronopropyl)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid
CID 155793204
(2R,3R,4S)-3-(3-boronopropyl)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid
CID 155793386
(2R,3S,4R)-3-(3-boronopropyl)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid
CID 155793393

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 155793148) is (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid is CO[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O.
What is the InChIKey of (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is QBWYSKJNFZLVTC-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H18BNO5/c1-16-7-5-11-8(9(12)13)6(7)3-2-4-10(14)15/h6-8,11,14-15H,2-5H2,1H3,(H,12,13)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid?
(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 231.06 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).