(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid

C14H26BNO5 — CID 145304728

IUPAC(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C14H26BNO5/c1-14(2,3)7-12(17)16-8-10(5-4-6-15(20)21)11(9-16)13(18)19/h10-11,20-21H,4-9H2,1-3H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyXJMVOHCCMCEUNT-WDEREUQCSA-N
MW299.18 g/mol
LogP0.83
Rot. Bonds6

About (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 145304728) has the molecular formula C14H26BNO5 and a molecular weight of 299.18 g/mol. Its IUPAC name is (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID145304728
Molecular FormulaC14H26BNO5
Molecular Weight299.18 g/mol
Exact Mass299.19
IUPAC Name(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C14H26BNO5/c1-14(2,3)7-12(17)16-8-10(5-4-6-15(20)21)11(9-16)13(18)19/h10-11,20-21H,4-9H2,1-3H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyXJMVOHCCMCEUNT-WDEREUQCSA-N
XLogP0.83
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304748
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984219
(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 69052254
(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953561
1-(3-amino-3-methylbutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64678468
(2S)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
CID 69054314
(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 77453645

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid (CID 145304728) is (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid is CC(C)(C)CC(=O)N1C[C@H](CCCB(O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XJMVOHCCMCEUNT-WDEREUQCSA-N. The full InChI is InChI=1S/C14H26BNO5/c1-14(2,3)7-12(17)16-8-10(5-4-6-15(20)21)11(9-16)13(18)19/h10-11,20-21H,4-9H2,1-3H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.18 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145304728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).