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

C9H19BN2O4 — CID 155793141

IUPAC(2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESNC[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O
InChIInChI=1S/C9H19BN2O4/c11-6-9(2-1-4-10(15)16)3-5-12-7(9)8(13)14/h7,12,15-16H,1-6,11H2,(H,13,14)/t7-,9-/m1/s1
InChIKeyDVCFKADHAODAQG-VXNVDRBHSA-N
MW230.07 g/mol
LogP-1.37
Rot. Bonds6

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

(2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 155793141) has the molecular formula C9H19BN2O4 and a molecular weight of 230.07 g/mol. Its IUPAC name is (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID155793141
Molecular FormulaC9H19BN2O4
Molecular Weight230.07 g/mol
Exact Mass230.14
IUPAC Name(2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESNC[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O
InChIInChI=1S/C9H19BN2O4/c11-6-9(2-1-4-10(15)16)3-5-12-7(9)8(13)14/h7,12,15-16H,1-6,11H2,(H,13,14)/t7-,9-/m1/s1
InChIKeyDVCFKADHAODAQG-VXNVDRBHSA-N
XLogP-1.37
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 ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 147314553
US11420984, Example 11
CID 148278065
US11420984, Example 14
CID 148829687
US11420984, Example 8
CID 149201557
(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
US11420984, Example 13
CID 150006875
(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
(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid
CID 151439501

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 155793141) is (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is NC[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DVCFKADHAODAQG-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H19BN2O4/c11-6-9(2-1-4-10(15)16)3-5-12-7(9)8(13)14/h7,12,15-16H,1-6,11H2,(H,13,14)/t7-,9-/m1/s1.
What are the key properties of (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 230.07 g/mol, XLogP of -1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).