(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid

C18H30BNO4 — CID 155793309

IUPAC(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@@H]4CCN[C@@H]4C(=O)O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C18H30BNO4/c1-17(2)12-9-13(17)18(3)14(10-12)23-19(24-18)7-4-5-11-6-8-20-15(11)16(21)22/h11-15,20H,4-10H2,1-3H3,(H,21,22)/t11-,12-,13-,14+,15+,18-/m1/s1
InChIKeyPQVGZKQJEARAKD-MQUBADLTSA-N
MW335.25 g/mol
LogP2.56
Rot. Bonds5

About (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid

(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 155793309) has the molecular formula C18H30BNO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
PubChem CID155793309
Molecular FormulaC18H30BNO4
Molecular Weight335.25 g/mol
Exact Mass335.23
IUPAC Name(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@@H]4CCN[C@@H]4C(=O)O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C18H30BNO4/c1-17(2)12-9-13(17)18(3)14(10-12)23-19(24-18)7-4-5-11-6-8-20-15(11)16(21)22/h11-15,20H,4-10H2,1-3H3,(H,21,22)/t11-,12-,13-,14+,15+,18-/m1/s1
InChIKeyPQVGZKQJEARAKD-MQUBADLTSA-N
XLogP2.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid (CID 155793309) is (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid is CC1(C)[C@H]2C[C@@H]3OB(CCC[C@@H]4CCN[C@@H]4C(=O)O)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PQVGZKQJEARAKD-MQUBADLTSA-N. The full InChI is InChI=1S/C18H30BNO4/c1-17(2)12-9-13(17)18(3)14(10-12)23-19(24-18)7-4-5-11-6-8-20-15(11)16(21)22/h11-15,20H,4-10H2,1-3H3,(H,21,22)/t11-,12-,13-,14+,15+,18-/m1/s1.
What are the key properties of (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid?
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 335.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).