(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

C15H30BN3O4 — CID 57331481

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CCN2CCCCC2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H30BN3O4/c17-15(14(20)21)12-19(10-9-18-7-2-1-3-8-18)11-13(15)5-4-6-16(22)23/h13,22-23H,1-12,17H2,(H,20,21)/t13-,15-/m0/s1
InChIKeyDDRAOAMSAUZQRW-ZFWWWQNUSA-N
MW327.23 g/mol
LogP-0.56
Rot. Bonds8

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331481) has the molecular formula C15H30BN3O4 and a molecular weight of 327.23 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID57331481
Molecular FormulaC15H30BN3O4
Molecular Weight327.23 g/mol
Exact Mass327.23
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CCN2CCCCC2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H30BN3O4/c17-15(14(20)21)12-19(10-9-18-7-2-1-3-8-18)11-13(15)5-4-6-16(22)23/h13,22-23H,1-12,17H2,(H,20,21)/t13-,15-/m0/s1
InChIKeyDDRAOAMSAUZQRW-ZFWWWQNUSA-N
XLogP-0.56
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 57331481) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(CCN2CCCCC2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DDRAOAMSAUZQRW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H30BN3O4/c17-15(14(20)21)12-19(10-9-18-7-2-1-3-8-18)11-13(15)5-4-6-16(22)23/h13,22-23H,1-12,17H2,(H,20,21)/t13-,15-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.23 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).