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

C14H28BN3O4 — CID 57331397

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CC2CCCNC2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H28BN3O4/c16-14(13(19)20)10-18(8-11-3-2-6-17-7-11)9-12(14)4-1-5-15(21)22/h11-12,17,21-22H,1-10,16H2,(H,19,20)/t11?,12-,14-/m0/s1
InChIKeyZZTMKEUFRDTKOY-WGIUUAEBSA-N
MW313.21 g/mol
LogP-1.05
Rot. Bonds7

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331397) has the molecular formula C14H28BN3O4 and a molecular weight of 313.21 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID57331397
Molecular FormulaC14H28BN3O4
Molecular Weight313.21 g/mol
Exact Mass313.22
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CC2CCCNC2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H28BN3O4/c16-14(13(19)20)10-18(8-11-3-2-6-17-7-11)9-12(14)4-1-5-15(21)22/h11-12,17,21-22H,1-10,16H2,(H,19,20)/t11?,12-,14-/m0/s1
InChIKeyZZTMKEUFRDTKOY-WGIUUAEBSA-N
XLogP-1.05
TPSA119.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
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-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 57331397) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(CC2CCCNC2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZZTMKEUFRDTKOY-WGIUUAEBSA-N. The full InChI is InChI=1S/C14H28BN3O4/c16-14(13(19)20)10-18(8-11-3-2-6-17-7-11)9-12(14)4-1-5-15(21)22/h11-12,17,21-22H,1-10,16H2,(H,19,20)/t11?,12-,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.21 g/mol, XLogP of -1.05, 7 rotatable bonds, 5 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-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).