(2S,3R)-3-methyl-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

C19H32BNO4 — CID 155793077

IUPAC(2S,3R)-3-methyl-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@]4(C)CCN[C@@H]4C(=O)O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C19H32BNO4/c1-17(2)12-10-13(17)19(4)14(11-12)24-20(25-19)8-5-6-18(3)7-9-21-15(18)16(22)23/h12-15,21H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,18-,19-/m1/s1
InChIKeyVLIKTDXPDXACJL-PHGIVBCJSA-N
MW349.28 g/mol
LogP2.95
Rot. Bonds5

About (2S,3R)-3-methyl-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-methyl-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 155793077) has the molecular formula C19H32BNO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is (2S,3R)-3-methyl-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-methyl-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 CID155793077
Molecular FormulaC19H32BNO4
Molecular Weight349.28 g/mol
Exact Mass349.24
IUPAC Name(2S,3R)-3-methyl-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@]4(C)CCN[C@@H]4C(=O)O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C19H32BNO4/c1-17(2)12-10-13(17)19(4)14(11-12)24-20(25-19)8-5-6-18(3)7-9-21-15(18)16(22)23/h12-15,21H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,18-,19-/m1/s1
InChIKeyVLIKTDXPDXACJL-PHGIVBCJSA-N
XLogP2.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.95
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-methyl-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-methyl-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 155793077) is (2S,3R)-3-methyl-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-methyl-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-methyl-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@]4(C)CCN[C@@H]4C(=O)O)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (2S,3R)-3-methyl-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 VLIKTDXPDXACJL-PHGIVBCJSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-17(2)12-10-13(17)19(4)14(11-12)24-20(25-19)8-5-6-18(3)7-9-21-15(18)16(22)23/h12-15,21H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,18-,19-/m1/s1.
What are the key properties of (2S,3R)-3-methyl-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-methyl-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 349.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-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 155793077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).