2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid

C23H32BNO6 — CID 140925494

IUPAC2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
SMILESCCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1OC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C23H32BNO6/c1-6-19(26)25-18(10-13-8-7-9-15(21(27)28)20(13)29-5)24-30-17-12-14-11-16(22(14,2)3)23(17,4)31-24/h7-9,14,16-18H,6,10-12H2,1-5H3,(H,25,26)(H,27,28)/t14-,16-,17+,18-,23-/m0/s1
InChIKeyCIIFCZOAAZEPPH-KUFMKRIQSA-N
MW429.32 g/mol
LogP3.10
Rot. Bonds7

About 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid

2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid (PubChem CID 140925494) has the molecular formula C23H32BNO6 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
PubChem CID140925494
Molecular FormulaC23H32BNO6
Molecular Weight429.32 g/mol
Exact Mass429.23
IUPAC Name2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
SMILESCCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1OC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C23H32BNO6/c1-6-19(26)25-18(10-13-8-7-9-15(21(27)28)20(13)29-5)24-30-17-12-14-11-16(22(14,2)3)23(17,4)31-24/h7-9,14,16-18H,6,10-12H2,1-5H3,(H,25,26)(H,27,28)/t14-,16-,17+,18-,23-/m0/s1
InChIKeyCIIFCZOAAZEPPH-KUFMKRIQSA-N
XLogP3.10
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
The IUPAC name of 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid (CID 140925494) is 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
The canonical SMILES for 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid is CCC(=O)N[C@@H](Cc1cccc(C(=O)O)c1OC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
The InChIKey is CIIFCZOAAZEPPH-KUFMKRIQSA-N. The full InChI is InChI=1S/C23H32BNO6/c1-6-19(26)25-18(10-13-8-7-9-15(21(27)28)20(13)29-5)24-30-17-12-14-11-16(22(14,2)3)23(17,4)31-24/h7-9,14,16-18H,6,10-12H2,1-5H3,(H,25,26)(H,27,28)/t14-,16-,17+,18-,23-/m0/s1.
What are the key properties of 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid has a molecular weight of 429.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(2R)-2-(propanoylamino)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 140925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).